Molecule

ID:76604

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c15-11(10-6-7-13-14-10)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15)(H,13,14)
InChIKey
CORIAVOUWGWLQE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccn[nH]1)NCc1ccccc1
Isomeric Smiles
n1ccc([nH]1)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.14792
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.99610424
LogD (pH = 7.4)
0.9887183
Log P
0.9962204
Molar Refractivity
58.2106
Polarizability
21.410192
Polar Surface Area
57.78
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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