Molecule

ID:44916

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c8-3-7(12)10-5-4-9-2-1-6(5)11/h1-2,4H,3H2,(H,9,11)(H,10,12)
InChIKey
TVIAIJBHZUPFRB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccncc1NC(=O)CCl
Isomeric Smiles
c1cncc(c1O)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.363906
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.22630748
LogD (pH = 7.4)
0.22245064
Log P
0.22706224
Molar Refractivity
45.4982
Polarizability
16.850115
Polar Surface Area
62.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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