Molecule

ID:37787

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂FN₃O₃S
Molecular Mass
357.3588832
Exact Mass
357.05834048
Charge
0
InChI
InChI=1S/C17H12FN3O3S/c18-13-4-2-1-3-11(13)9-14-20-21-16(25-14)15(22)19-12-7-5-10(6-8-12)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKey
YQLOZALSUFLDES-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)Cc1ccccc1F)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)O)Cc1ccccc1F
Calculated Properties
JChem
Acid pKa
4.1480427
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6074194
LogD (pH = 7.4)
-0.09402606
Log P
2.975411
Molar Refractivity
93.0351
Polarizability
33.3531
Polar Surface Area
92.18
Rotatable Bonds
5
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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