Molecule

ID:73705

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃S
Molecular Mass
253.75108
Exact Mass
253.04404608
Charge
0
InChI
InChI=1S/C11H12ClN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKey
HKQTVOYPBKNRJL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
n1c(N2CCNCC2)sc2c1ccc(c2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.069921516
LogD (pH = 7.4)
1.6858637
Log P
2.973882
Molar Refractivity
66.5908
Polarizability
26.778294
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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