Molecule

ID:77540

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-11(12)14-13-10/h2-7H,1H3,(H2,12,14)
InChIKey
PCPMUYYPWJFHEQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(nn1)N
Isomeric Smiles
n1nc(ccc1c1ccc(cc1)OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.401612
LogD (pH = 7.4)
1.4165456
Log P
1.4167395
Molar Refractivity
60.0057
Polarizability
23.159946
Polar Surface Area
61.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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