Molecule

ID:65772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-11-6-10(13-14-11)8-15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H3,12,13,14)
InChIKey
YIBUHJHRURIGRW-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(c1)COCc1ccccc1
Isomeric Smiles
n1c(cc([nH]1)COCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.250328
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5566902
LogD (pH = 7.4)
1.5631297
Log P
1.5632124
Molar Refractivity
60.8165
Polarizability
22.223858
Polar Surface Area
63.93
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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