Molecule

ID:4372

General Information
Structure
Molecular Formula
C₁₅H₁₄ClNO₃
Molecular Mass
291.72956
Exact Mass
291.06622099
Charge
0
InChI
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey
ZXVNMYWKKDOREA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
Isomeric Smiles
Clc1ccc(C(=O)c2n(c(cc2C)CC(=O)O)C)cc1
Calculated Properties
JChem
Acid pKa
3.8570757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6842828
LogD (pH = 7.4)
0.096137345
Log P
3.3313756
Molar Refractivity
77.1976
Polarizability
29.303864
Polar Surface Area
59.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.37
LOG S
-4.05
Solubility (Water)
2.60e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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CAS 33369-31-2|Zomepirac sodium|5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid|[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid|2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]... | Molfinder