Mrv1652309272007272D          

 13 12  0  0  0  0            999 V2000
 9987.6752 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.3888 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1045 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8202 9985.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1045 9986.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9575 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2428 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5279 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8130 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0979 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3831 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6682 9985.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3831 9986.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4799

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.504953678260282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonanedioic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8243603576666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9803358868575005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147810514884144

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.542

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelaic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4799

> <NAME>
Azelaic Acid

> <CAS>
123-99-9

> <SYNONYMS>
1,7-Dicarboxyheptane; 1,7-Heptanedicarboxylate; 1,7-Heptanedicarboxylic acid; 1,9-Nonanedioate; 1,9-Nonanedioic acid; Acide azélaïque; Ácido azelaico; Acidum acelaicum; Acidum azelaicum; Acne-Derm; Acnean; Acnederm; Acnesafe; Aknoren; Ami; Anchoate; Anchoic acid; Arbonid; Azalaic acid; Azelaate; Azelaic acid; Azelaicacidtech; Azelainic acid; Azelainsaeure; Azelainsäure; Azelate; Azelex; Emerox 1110; Emerox 1144; Emery'S L-110; Finacea; Finevin; Heptanedicarboxylic acid; Lepargylate; Lepargylic acid; N-Nonanedioate; N-Nonanedioic acid; Nonandisaeure; Nonandisäure; Nonanedioate; Nonanedioic acid; Nonanedioic acid azelaic acid; Nonanedioic acid homopolymer; Poly(azelaic anhydride); Polyazelaic anhydride; Skinorem; Skinoren; Zumilin

> <TYPES>
Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Plant Toxin; Dermatologic Agent; Metabolite; Natural Compound

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