Molecule

ID:43235

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-9-2-4-10(5-3-9)6-14-7-11(8-15)12-13-14/h2-5,7,15H,6,8H2,1H3
InChIKey
QNQUPMPWGKBDNR-UHFFFAOYSA-N
Canonic Smiles
OCc1nnn(c1)Cc1ccc(cc1)C
Isomeric Smiles
n1nc(cn1Cc1ccc(cc1)C)CO
Calculated Properties
JChem
Acid pKa
13.900956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5722457
LogD (pH = 7.4)
1.5722466
Log P
1.5722467
Molar Refractivity
69.2659
Polarizability
21.833668
Polar Surface Area
50.94
Rotatable Bonds
3
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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