Molecule

ID:45448

General Information
Structure
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H11ClN2O/c1-2-9(13)12-8-4-3-6(11)5-7(8)10/h3-5H,2,11H2,1H3,(H,12,13)
InChIKey
GQPGEZWAHOTHOW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(cc1Cl)N
Isomeric Smiles
N(c1c(cc(N)cc1)Cl)C(=O)CC
Calculated Properties
JChem
Acid pKa
13.664769
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6836673
LogD (pH = 7.4)
1.6865734
Log P
1.6866107
Molar Refractivity
55.0531
Polarizability
20.087053
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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