Molecule
ID:37744
General Information
Molecular Formula
C₁₇H₁₂FN₃O₄S
Molecular Mass
373.3582832
Exact Mass
373.0532551
Charge
0
InChI
InChI=1S/C17H12FN3O4S/c18-12-3-1-2-4-13(12)19-15(22)16-21-20-14(26-16)9-25-11-7-5-10(6-8-11)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKey
LBQVXFAEOQZJRZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)COc1ccc(cc1)C(=O)O)Nc1ccccc1F
Isomeric Smiles
s1c(nnc1C(=O)Nc1c(cccc1)F)COc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3522673
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4754925
LogD (pH = 7.4)
-0.61661536
Log P
2.6579747
Molar Refractivity
94.2753
Polarizability
34.166283
Polar Surface Area
101.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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