Molecule
ID:120507
General Information
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-2-8-5-3-4-6-9(8)15-7-10-13-14-11(12)16-10/h3-6H,2,7H2,1H3,(H2,12,14)
InChIKey
BTJYBYXAGIBUNE-UHFFFAOYSA-N
Canonic Smiles
CCc1ccccc1OCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1COc1c(CC)cccc1)N
Calculated Properties
JChem
Acid pKa
14.093033
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2015727
LogD (pH = 7.4)
2.201574
Log P
2.2015743
Molar Refractivity
65.6079
Polarizability
24.111828
Polar Surface Area
61.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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