Molecule

ID:123788

General Information
Structure
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
InChIKey
QHMDKGRWJVOUFU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)N)N
Calculated Properties
JChem
Acid pKa
14.442059
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.59893453
LogD (pH = 7.4)
0.599004
Log P
0.5990048
Molar Refractivity
44.6416
Polarizability
16.223255
Polar Surface Area
69.11
Rotatable Bonds
1
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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