Molecule

ID:123916

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)6-7-2-4-8(10)5-3-7;/h2-5H,6,10H2,1H3,(H,11,12);1H
InChIKey
VXUTUTMJOVGTLE-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Cc1ccc(cc1)N.Cl
Isomeric Smiles
C(=O)(Cc1ccc(N)cc1)NC.Cl
Calculated Properties
JChem
Acid pKa
16.182379
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.16760513
LogD (pH = 7.4)
0.19839443
Log P
0.1988016
Molar Refractivity
48.7849
Polarizability
18.196732
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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