Molecule

ID:34111

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H12N2O.ClH/c1-11-9(12)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3,(H,11,12);1H
InChIKey
NLKLSWPOAFKYKN-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)C(=O)NC.Cl
Isomeric Smiles
c1(ccc(cc1)C(=O)NC)CN.Cl
Calculated Properties
JChem
Acid pKa
14.852073
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.8017802
LogD (pH = 7.4)
-1.7722254
Log P
0.1733306
Molar Refractivity
48.5065
Polarizability
18.362364
Polar Surface Area
55.12
Rotatable Bonds
2
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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