Molecule

ID:78756

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
InChIKey
DNRVZOZGQHHDAT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)N)N
Isomeric Smiles
O=C(c1c(ccc(c1)Cl)N)N
Calculated Properties
JChem
Acid pKa
14.478691
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2488687
LogD (pH = 7.4)
1.2490032
Log P
1.2490048
Molar Refractivity
44.6416
Polarizability
16.207764
Polar Surface Area
69.11
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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