181
  Mrv0541 02231214302D          

 14 14  0  0  1  0            999 V2000
    3.5220   -2.7308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2554

> <DATABASE_NAME>
t3db

> <SMILES>
NCC(CC(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

> <INCHI_KEY>
KPYSYYIEGFHWSV-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO2

> <MOLECULAR_WEIGHT>
213.661

> <EXACT_MASS>
213.05565634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.126856164006483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-(4-chlorophenyl)butanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.7824002601230235

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88689479330878

> <JCHEM_PKA_STRONGEST_BASIC>
9.792014945506153

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
54.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baclofen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2554

> <NAME>
Baclofen

> <CAS>
1134-47-0

> <SYNONYMS>
(+-)-Baclofen; 4-Amino-3-(4-chlorophenyl)butyric acid; Baclofene; Baclofeno; Baclofenum; Baclon; beta-(4-Chlorophenyl)gaba; beta-(Aminomethyl)-4-chlorobenzenepropanoic acid; beta-(Aminomethyl)-P-chlorohydrocinnamic acid; beta-(P-Chlorophenyl)-gamma-aminobutyric acid; DL-4-Amino-3-P-chlorophenylbutanoic acid; DL-Baclofen; Gablofen; gamma-Amino-beta-(P-chlorophenyl)butyric acid; Kemstro; Lioresal; Lioresal Intrathecal; Nu-Baclofen; Pms-Baclofen

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; GABA Agonist; Muscle Relaxant; Muscle Relaxant, Central; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent

$$$$