Mrv0541 02241211432D          

 17 16  0  0  0  0            999 V2000
   -5.3595    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0218505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6+

> <INCHI_KEY>
DJCQJZKZUCHHAL-VOTSOKGWSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.30929690600434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-pentadec-9-enoic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.450092456

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.59919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-pentadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0218505

> <GENERIC_NAME>
(9e)-pentadec-9-enoic acid

$$$$