Molecule

ID:55337

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H8N2O2.ClH/c1-4-6(5(2)10)3-8-7(11)9-4;/h3H,1-2H3,(H,8,9,11);1H
InChIKey
DFSOLCICOFOWAL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c[nH]c(=O)nc1C.Cl
Isomeric Smiles
c1(nc(=O)[nH]cc1C(=O)C)C.Cl
Calculated Properties
JChem
Acid pKa
9.812786
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47348148
LogD (pH = 7.4)
-0.4749469
Log P
-0.47346273
Molar Refractivity
39.1807
Polarizability
14.712986
Polar Surface Area
58.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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