Molecule

ID:113616

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₄OS
Molecular Mass
372.87178
Exact Mass
372.08115986
Charge
0
InChI
InChI=1S/C18H17ClN4OS/c19-13-7-5-12(6-8-13)17(24)22-9-10-23-11-16(25-18(20)21)14-3-1-2-4-15(14)23/h1-8,11H,9-10H2,(H3,20,21)(H,22,24)
InChIKey
CUSHFQGULSZFBV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1(cn(c2c1cccc2)CCNC(=O)c1ccc(cc1)Cl)SC(=N)N
Calculated Properties
JChem
Acid pKa
14.728296
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1870811
LogD (pH = 7.4)
1.5922266
Log P
3.593864
Molar Refractivity
113.7566
Polarizability
40.265484
Polar Surface Area
83.9
Rotatable Bonds
6
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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