Molecule

ID:37109

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃S
Molecular Mass
239.7245
Exact Mass
239.02839602
Charge
0
InChI
InChI=1S/C10H10ClN3S/c1-2-12-10-14-13-9(15-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,14)
InChIKey
JNWVVBSLYPYCIR-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc(s1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(sc(n1)c1ccc(cc1)Cl)NCC
Calculated Properties
JChem
Acid pKa
14.460455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.890937
LogD (pH = 7.4)
2.8909428
Log P
2.8909428
Molar Refractivity
75.7113
Polarizability
24.213005
Polar Surface Area
37.81
Rotatable Bonds
3
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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