Molecule

ID:81685

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄S
Molecular Mass
180.23022
Exact Mass
180.04696728
Charge
0
InChI
InChI=1S/C7H8N4S/c1-4-2-12-7-5(4)6(11-8)9-3-10-7/h2-3H,8H2,1H3,(H,9,10,11)
InChIKey
IWRWDRZDFILWMR-UHFFFAOYSA-N
Canonic Smiles
NNc1ncnc2c1c(C)cs2
Isomeric Smiles
s1c2c(c(ncn2)NN)c(c1)C
Calculated Properties
JChem
Acid pKa
18.592222
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7721123
LogD (pH = 7.4)
1.7924149
Log P
1.7927438
Molar Refractivity
51.0764
Polarizability
18.386044
Polar Surface Area
63.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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