Molecule

ID:3640

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
InChIKey
NVVWVYYHTKCIAE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N
Isomeric Smiles
c12nc([nH]c1cccc2C(=O)N)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
10.326779
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9619532
LogD (pH = 7.4)
1.9765966
Log P
1.9772433
Molar Refractivity
85.6117
Polarizability
30.278986
Polar Surface Area
81.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.04
LOG S
-3.43
Solubility (Water)
1.00e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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