Molecule

ID:115325

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c8-10-7-9-5(4-12-7)6-2-1-3-11-6/h1-4H,8H2,(H,9,10)
InChIKey
CHVBUBDKTCFMMR-UHFFFAOYSA-N
Canonic Smiles
NNc1scc(n1)c1ccco1
Isomeric Smiles
n1c(c2occc2)csc1NN
Calculated Properties
JChem
Acid pKa
15.223729
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7793015
LogD (pH = 7.4)
1.8009702
Log P
1.8012536
Molar Refractivity
47.6015
Polarizability
18.499166
Polar Surface Area
64.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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