Molecule

ID:23116

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O
Molecular Mass
260.71882
Exact Mass
260.07164073
Charge
0
InChI
InChI=1S/C14H13ClN2O/c1-9-4-2-3-5-11(9)14(18)17-10-6-7-12(15)13(16)8-10/h2-8H,16H2,1H3,(H,17,18)
InChIKey
UNPOAGTWFGIEOF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
12.641507
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3533082
LogD (pH = 7.4)
3.3536637
Log P
3.3536708
Molar Refractivity
76.1379
Polarizability
27.703968
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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