Molecule

ID:100994

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c13-9-2-3-10-11(8-9)17-12(15-10)16-6-1-4-14-5-7-16/h2-3,8,14H,1,4-7H2
InChIKey
UZLJYDCBJULBQU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(n2)N1CCNCCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)N1CCCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13594802
LogD (pH = 7.4)
0.9767851
Log P
3.0338416
Molar Refractivity
71.4562
Polarizability
28.618475
Polar Surface Area
28.16
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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