Molecule

ID:92078

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)
InChIKey
VUOXPQXFKCXXFF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1c2c(cccc2)c(c1)CCNC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.510833
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.8426279
LogD (pH = 7.4)
1.8426275
Log P
1.8426279
Molar Refractivity
64.5699
Polarizability
25.917105
Polar Surface Area
44.89
Rotatable Bonds
4
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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