Molecule

ID:113770

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-2-6-4-3-5-7-8(6)11-9(12-10)13-7/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey
BNZGZZYSWJVHQS-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(s2)NN
Isomeric Smiles
n1c(sc2c1c(ccc2)CC)NN
Calculated Properties
JChem
Acid pKa
15.773235
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9411812
LogD (pH = 7.4)
2.963735
Log P
3.1473544
Molar Refractivity
55.9509
Polarizability
21.780546
Polar Surface Area
50.94
Rotatable Bonds
2
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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