Molecule

ID:45498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O
Molecular Mass
238.7133
Exact Mass
238.08729079
Charge
0
InChI
InChI=1S/C12H15ClN2O/c13-10-6-5-9(7-11(10)14)15-12(16)8-3-1-2-4-8/h5-8H,1-4,14H2,(H,15,16)
InChIKey
HNHPMHOUVMELOV-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C1CCCC1
Calculated Properties
JChem
Acid pKa
13.924013
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6545868
LogD (pH = 7.4)
2.655003
Log P
2.6550086
Molar Refractivity
67.0274
Polarizability
24.860079
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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