Molecule

ID:36631

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O₃S₂
Molecular Mass
383.44412
Exact Mass
383.03983329
Charge
0
InChI
InChI=1S/C18H13N3O3S2/c22-15(9-14-16(23)21-18(25)26-14)19-11-7-5-10(6-8-11)17-20-12-3-1-2-4-13(12)24-17/h1-8,14H,9H2,(H,19,22)(H,21,23,25)
InChIKey
BVCKGFUROSTLMX-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc(cc1)c1nc2c(o1)cccc2
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(c2nc3c(o2)cccc3)cc1)S
Calculated Properties
JChem
Acid pKa
5.955117
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2161617
LogD (pH = 7.4)
2.3518696
Log P
3.335895
Molar Refractivity
112.5616
Polarizability
40.758007
Polar Surface Area
84.56
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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