Molecule

ID:37738

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₄S
Molecular Mass
369.3944
Exact Mass
369.07832698
Charge
0
InChI
InChI=1S/C18H15N3O4S/c1-11-4-2-7-14(8-11)25-10-15-20-21-17(26-15)16(22)19-13-6-3-5-12(9-13)18(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKey
ZYLVSCCETQSWOO-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)OCc1nnc(s1)C(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)C(=O)O)COc1cccc(c1)C
Calculated Properties
JChem
Acid pKa
3.9178078
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4402046
LogD (pH = 7.4)
-0.17566313
Log P
3.0286942
Molar Refractivity
99.1001
Polarizability
36.157036
Polar Surface Area
101.41
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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