Molecule
ID:120528
General Information
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-2-9(10-13-14-11(12)16-10)15-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,14)
InChIKey
HVKZMILXXWWZLZ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nnc(s1)N)Oc1ccccc1
Isomeric Smiles
s1c(nnc1N)C(Oc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
14.082724
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3348694
LogD (pH = 7.4)
2.3348708
Log P
2.3348708
Molar Refractivity
64.9836
Polarizability
24.186646
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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