Molecule

ID:36786

General Information
Structure
Molecular Formula
C₁₅H₁₀ClN₃OS
Molecular Mass
315.7774
Exact Mass
315.02331064
Charge
0
InChI
InChI=1S/C15H10ClN3OS/c16-13-10(5-4-8-17-13)9-12-14(20)19(15(21)18-12)11-6-2-1-3-7-11/h1-9H,(H,18,21)/b12-9+
InChIKey
KBLQJTJQZADAIZ-FMIVXFBMSA-N
Canonic Smiles
SC1=N/C(=C/c2cccnc2Cl)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c(nccc2)Cl)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.8369417
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3485055
LogD (pH = 7.4)
2.4840226
Log P
3.4988053
Molar Refractivity
86.7597
Polarizability
32.441227
Polar Surface Area
45.56
Rotatable Bonds
2
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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