Molecule

ID:12604

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃S
Molecular Mass
203.26356
Exact Mass
203.0517183
Charge
0
InChI
InChI=1S/C10H9N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h1-7H,(H2,11,13)/b7-6+
InChIKey
MFAWSDUTTXHYTR-VOTSOKGWSA-N
Canonic Smiles
Nc1nnc(s1)/C=C/c1ccccc1
Isomeric Smiles
c1cccc(c1)/C=C/c1sc(nn1)N
Calculated Properties
JChem
Acid pKa
14.8525095
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.168805
LogD (pH = 7.4)
2.1688125
Log P
2.1688128
Molar Refractivity
60.4198
Polarizability
21.55411
Polar Surface Area
51.8
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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