Molecule

ID:81345

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃S
Molecular Mass
165.21558
Exact Mass
165.03606824
Charge
0
InChI
InChI=1S/C7H7N3S/c1-10-4-2-6(9-10)7-8-3-5-11-7/h2-5H,1H3
InChIKey
HERRDGMWQFOKSC-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)c1nccs1
Isomeric Smiles
n1c(c2nccs2)ccn1C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4704688
LogD (pH = 7.4)
1.4705186
Log P
1.4705192
Molar Refractivity
64.8994
Polarizability
16.973831
Polar Surface Area
30.71
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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