Molecule

ID:118161

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃OS
Molecular Mass
305.78258
Exact Mass
305.0389607
Charge
0
InChI
InChI=1S/C14H12ClN3OS/c1-19-11-5-4-10(15)13-12(11)18-14(20-13)17-8-9-3-2-6-16-7-9/h2-7H,8H2,1H3,(H,17,18)
InChIKey
BNBBWUMBSGNFLW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCc1cccnc1)Cl
Isomeric Smiles
c12c(sc(n1)NCc1cnccc1)c(ccc2OC)Cl
Calculated Properties
JChem
Acid pKa
14.99262
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1507452
LogD (pH = 7.4)
3.2226553
Log P
3.223674
Molar Refractivity
80.5195
Polarizability
31.691397
Polar Surface Area
47.04
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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