Molecule

ID:34894

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O
Molecular Mass
265.3098
Exact Mass
265.12151212
Charge
0
InChI
InChI=1S/C16H15N3O/c1-20-15-10-6-5-9-13(15)14-11-16(17)19(18-14)12-7-3-2-4-8-12/h2-11H,17H2,1H3
InChIKey
VSHGSTFTUFDOSJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nn(c(c1)N)c1ccccc1
Isomeric Smiles
n1n(c(cc1c1c(OC)cccc1)N)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.88
H Donor
1
Polar Surface Area
53.07
Rotatable Bonds
3
JChem
Log P
3.19
LogD (pH = 7.4)
3.19
LogD (pH = 5.5)
3.19
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Polar Surface Area
53.07
Molar Refractivity
79
Polarizability
29.18
Lipinski's Rule of Five
true
LOG S
-4.30
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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