Molecule

ID:54334

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c8-10-7(11)5-3-6-4(9-5)1-2-12-6/h1-3,9H,8H2,(H,10,11)
InChIKey
LZERMXJDKQVOLZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)ccs2
Isomeric Smiles
s1ccc2c1cc([nH]2)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.465795
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.43142468
LogD (pH = 7.4)
0.43267247
Log P
0.43272159
Molar Refractivity
47.4744
Polarizability
18.473745
Polar Surface Area
70.91
Rotatable Bonds
1
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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