Molecule

ID:37107

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃S
Molecular Mass
251.7352
Exact Mass
251.02839602
Charge
0
InChI
InChI=1S/C11H10ClN3S/c1-2-7-13-11-15-14-10(16-11)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,13,15)
InChIKey
LXNAJPGTRUYFBE-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1nnc(s1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(sc(n1)c1ccc(cc1)Cl)NCC=C
Calculated Properties
JChem
Acid pKa
13.664921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2653792
LogD (pH = 7.4)
3.2653844
Log P
3.2653847
Molar Refractivity
80.1254
Polarizability
25.804142
Polar Surface Area
37.81
Rotatable Bonds
4
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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