Molecule

ID:51793

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
InChIKey
BGVBBMZMEKXUTR-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(Cl)ccn1
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)NC
Calculated Properties
JChem
Acid pKa
14.075273
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.81978303
LogD (pH = 7.4)
0.81978464
Log P
0.81978476
Molar Refractivity
42.309
Polarizability
16.043402
Polar Surface Area
41.99
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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