Molecule

ID:121149

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃
Molecular Mass
235.71266
Exact Mass
235.08762514
Charge
0
InChI
InChI=1S/C12H14ClN3/c1-10-14-12(13)15-16(10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
GMWPFUPBRDAPRI-UHFFFAOYSA-N
Canonic Smiles
Clc1nn(c(n1)C)CCCc1ccccc1
Isomeric Smiles
n1c(nn(c1C)CCCc1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.203901
LogD (pH = 7.4)
3.2039042
Log P
3.2039044
Molar Refractivity
78.0434
Polarizability
24.988016
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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