Molecule

ID:116116

General Information
Structure
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c9-3-6-5-1-2-11-4-7(5)12-8(6)10/h11H,1-2,4,10H2
InChIKey
QTDAGJYOIHDOMP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCNC2
Isomeric Smiles
c1(c(sc2c1CCNC2)N)C#N
Calculated Properties
JChem
Acid pKa
19.30005
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3076816
LogD (pH = 7.4)
-0.766444
Log P
0.6775307
Molar Refractivity
49.0874
Polarizability
18.20567
Polar Surface Area
61.84
Rotatable Bonds
0
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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