Molecule

ID:116241

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃S
Molecular Mass
253.75108
Exact Mass
253.04404608
Charge
0
InChI
InChI=1S/C11H12ClN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
InChIKey
IHBXITPMENARIU-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(s2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cccc2Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.06934414
LogD (pH = 7.4)
1.6845317
Log P
2.973882
Molar Refractivity
66.5908
Polarizability
26.803255
Polar Surface Area
28.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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