Molecule

ID:124711

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-13-11-14-9(6-16-11)7-3-4-10(15-2)8(12)5-7/h3-6H,12H2,1-2H3,(H,13,14)
InChIKey
FACHEXOQTVFKQZ-UHFFFAOYSA-N
Canonic Smiles
CNc1scc(n1)c1ccc(c(c1)N)OC
Isomeric Smiles
n1c(csc1NC)c1cc(c(cc1)OC)N
Calculated Properties
JChem
Acid pKa
16.719818
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8274808
LogD (pH = 7.4)
1.8354428
Log P
1.8355452
Molar Refractivity
66.8613
Polarizability
25.673338
Polar Surface Area
60.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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