Molecule
ID:85343
General Information
Molecular Formula
C₁₇H₁₁N₅O₂S
Molecular Mass
349.36654
Exact Mass
349.06334562
Charge
0
InChI
InChI=1S/C17H11N5O2S/c23-10-12-15(18-13-8-4-5-9-22(13)17(12)24)25-16-14(19-21-20-16)11-6-2-1-3-7-11/h1-10,14H
InChIKey
HCAMUDHHWCTRGJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(SC2=NN=NC2c2ccccc2)nc2n(c1=O)cccc2
Isomeric Smiles
n12c(nc(c(c1=O)C=O)SC1=NN=NC1c1ccccc1)cccc2
Calculated Properties
JChem
Acid pKa
13.589726
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.369209
LogD (pH = 7.4)
2.3692088
Log P
2.369209
Molar Refractivity
107.1181
Polarizability
35.23636
Polar Surface Area
86.82
Rotatable Bonds
4
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
No Data Available
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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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