Molecule

ID:116143

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃OS
Molecular Mass
223.29472
Exact Mass
223.07793305
Charge
0
InChI
InChI=1S/C10H13N3OS/c14-9(6-1-2-6)13-10-12-7-3-4-11-5-8(7)15-10/h6,11H,1-5H2,(H,12,13,14)
InChIKey
UCRIONVKVODQME-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)C1CC1
Calculated Properties
JChem
Acid pKa
10.72883
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1672418
LogD (pH = 7.4)
0.5440823
Log P
1.0942954
Molar Refractivity
58.7658
Polarizability
22.232454
Polar Surface Area
54.02
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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