Molecule

ID:25206

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂
Molecular Mass
234.7246
Exact Mass
234.09237617
Charge
0
InChI
InChI=1S/C13H15ClN2/c14-9-4-5-12-11(6-9)10-3-1-2-8(7-15)13(10)16-12/h4-6,8,16H,1-3,7,15H2
InChIKey
UMKZRYDOOBGQAK-UHFFFAOYSA-N
Canonic Smiles
NCC1CCCc2c1[nH]c1c2cc(cc1)Cl
Isomeric Smiles
c12[nH]c3c(c1CCCC2CN)cc(cc3)Cl
Calculated Properties
JChem
Acid pKa
16.877346
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.26034036
LogD (pH = 7.4)
0.3495001
Log P
2.7553694
Molar Refractivity
67.422
Polarizability
27.261286
Polar Surface Area
41.81
Rotatable Bonds
1
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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