Molecule

ID:63931

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c17-12-10-7-16(6-9-4-2-1-3-5-9)8-11(10)14-13(18)15-12/h1-5H,6-8H2,(H2,14,15,17,18)
InChIKey
HHPFBTNJYIYLKC-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2CN(Cc2c(=O)[nH]1)Cc1ccccc1
Isomeric Smiles
c12c([nH]c(=O)[nH]c1=O)CN(C2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.579033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5479796
LogD (pH = 7.4)
0.3256198
Log P
0.3664478
Molar Refractivity
67.542
Polarizability
25.468897
Polar Surface Area
61.44
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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