Molecule

ID:123120

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂
Molecular Mass
232.70872
Exact Mass
232.07672611
Charge
0
InChI
InChI=1S/C13H13ClN2/c14-10-1-2-11-12(8-16-13(11)7-10)9-3-5-15-6-4-9/h1-3,7-8,15-16H,4-6H2
InChIKey
DQGWEDRPBNHZDE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]cc2C1=CCNCC1
Isomeric Smiles
c1(c[nH]c2c1ccc(c2)Cl)C1=CCNCC1
Calculated Properties
JChem
Acid pKa
15.8598175
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.510057
LogD (pH = 7.4)
0.544139
Log P
2.6701787
Molar Refractivity
68.0663
Polarizability
27.269224
Polar Surface Area
27.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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