Molecule

ID:24729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-15-10-4-2-8(3-5-10)11-9(6-12)7-13-14-11/h2-5,7H,6,12H2,1H3,(H,13,14)
InChIKey
IYARYCHVTBTRFD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]cc1CN
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)OC)CN
Calculated Properties
JChem
Acid pKa
14.531971
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7044045
LogD (pH = 7.4)
-0.72761965
Log P
1.2786027
Molar Refractivity
59.4462
Polarizability
23.989487
Polar Surface Area
63.93
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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