Molecule

ID:14570

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₇S
Molecular Mass
287.34352
Exact Mass
287.09531445
Charge
0
InChI
InChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20)
InChIKey
JMBQRZWXQXCCGV-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1Cn1nnc(n1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)nn(nn1)Cc1n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
7.611492
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.190535
LogD (pH = 7.4)
1.9951954
Log P
2.193823
Molar Refractivity
102.8752
Polarizability
29.63273
Polar Surface Area
74.31
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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