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Showing NP-Card for Cyanate (NP0136918)

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Record Information
Version1.0
Created at2022-05-12 17:05:53 UTC
Updated at2022-05-12 17:17:56 UTC
NP-MRD IDNP0136918
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0136918 (Cyanate)


  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for NP0136918 (Cyanate)

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3D SDF for NP0136918 (Cyanate)

  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
NP0136918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h3H/p-1

> <INCHI_KEY>
XLJMAIOERFSOGZ-UHFFFAOYSA-M

> <FORMULA>
CNO

> <MOLECULAR_WEIGHT>
42.0168

> <EXACT_MASS>
41.997988627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.763744816499056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.5380605726666667

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2948031620210703

> <JCHEM_PKA_STRONGEST_BASIC>
-9.926146903068016

> <JCHEM_POLAR_SURFACE_AREA>
46.849999999999994

> <JCHEM_REFRACTIVITY>
19.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0136918 (Cyanate)
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PDB for NP0136918 (Cyanate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0136918 (Cyanate)
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SMILES for NP0136918 (Cyanate)
[O-]C#N
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INCHI for NP0136918 (Cyanate)
InChI=1S/CHNO/c2-1-3/h3H/p-1
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View in JSmol
Synonyms
ValueSource
[C(N)O](-)ChEBI
CyanatChEBI
Cyanate ionChEBI
OCN(-)ChEBI
ZyanatChEBI
Cyanic acid ionGenerator
Cyanic acidGenerator
Chemical FormulaCNO
Average Mass42.0168 Da
Monoisotopic Mass41.99799 Da
IUPAC Namecyanate
Traditional Namecyanate
CAS Registry NumberNot Available
SMILES
[O-]C#N
InChI Identifier
InChI=1S/CHNO/c2-1-3/h3H/p-1
InChI KeyXLJMAIOERFSOGZ-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
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Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanates. These are organic compounds containing the cyanate functional group with the formula [OCN]-.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxoanionic compounds  
Sub ClassCyanates  
Direct ParentCyanates  
Alternative Parents
Substituents
  • Organic cyanate
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-0.54ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.77 m³·mol⁻¹ChemAxon
Polarizability2.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022835  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyanate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29195  
Good Scents IDNot Available
References
General ReferencesNot Available