Molecule

ID:30145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-15-9-4-2-3-8(7-9)5-6-10-13-14-11(12)16-10/h2-4,7H,5-6H2,1H3,(H2,12,14)
InChIKey
YIYCIORYQRLLNX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCc1cc(OC)ccc1)N
Calculated Properties
JChem
Acid pKa
15.0615835
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8478937
LogD (pH = 7.4)
1.8479176
Log P
1.8479179
Molar Refractivity
65.7897
Polarizability
24.03034
Polar Surface Area
61.03
Rotatable Bonds
4
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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