Structure #1
Mrv2104 05262301212D
11 11 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0334858
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1[NH2+]CC(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1
> <INCHI_KEY>
LXBIFEVIBLOUGU-UHFFFAOYNA-O
> <FORMULA>
C6H14NO4
> <MOLECULAR_WEIGHT>
164.18
> <EXACT_MASS>
164.091734355
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
16.212901451684814
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium
> <JCHEM_LOGP>
-2.885743183
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.040882857401085
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987143
> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499266
> <JCHEM_POLAR_SURFACE_AREA>
97.53000000000002
> <JCHEM_REFRACTIVITY>
47.98929999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium
> <JCHEM_VEBER_RULE>
0
$$$$