Molecule

ID:29680

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H12N2O.ClH/c10-6-7-11-9(12)8-4-2-1-3-5-8;/h1-5H,6-7,10H2,(H,11,12);1H
InChIKey
BCGXHHYBXMQECD-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1ccccc1.Cl
Isomeric Smiles
Cl.C(NC(=O)c1ccccc1)CN
Calculated Properties
JChem
Acid pKa
14.9916
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6911604
LogD (pH = 7.4)
-1.497207
Log P
0.25057837
Molar Refractivity
47.9829
Polarizability
18.367207
Polar Surface Area
55.12
Rotatable Bonds
3
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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