Molecule

ID:17894

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-7-10(13-14-11(7)12)8-4-3-5-9(6-8)15-2/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
OPQGOWVIPYKYIR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(c1C)N
Isomeric Smiles
c1(c2cc(ccc2)OC)c(c([nH]n1)N)C
Calculated Properties
JChem
Acid pKa
15.499056
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9203286
LogD (pH = 7.4)
1.9265409
Log P
1.9266207
Molar Refractivity
59.9677
Polarizability
23.511585
Polar Surface Area
63.93
Rotatable Bonds
2
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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