Molecule

ID:40643

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c16-12(17)7-4-10-2-5-11(6-3-10)18-13-14-8-1-9-15-13/h1-9H,(H,16,17)/b7-4+
InChIKey
APRNLMIZUQMXDA-QPJJXVBHSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)Oc1ncccn1
Isomeric Smiles
c1(ncccn1)Oc1ccc(/C=C/C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.3321419
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.23902172
LogD (pH = 7.4)
-1.0275173
Log P
2.391649
Molar Refractivity
65.911
Polarizability
24.751442
Polar Surface Area
72.31
Rotatable Bonds
4
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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