Molecule

ID:48537

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H13ClN2O/c1-3-8-15(9-4-2)12(16)10-6-5-7-14-11(10)13/h3-7H,1-2,8-9H2
InChIKey
FBCUQVMYSWJVEV-UHFFFAOYSA-N
Canonic Smiles
C=CCN(C(=O)c1cccnc1Cl)CC=C
Isomeric Smiles
c1(C(=O)N(CC=C)CC=C)c(nccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.340286
LogD (pH = 7.4)
2.3402872
Log P
2.3402872
Molar Refractivity
66.9644
Polarizability
24.779245
Polar Surface Area
33.2
Rotatable Bonds
5
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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