Molecule

ID:4150

General Information
Structure
Molecular Formula
C₂₀H₁₅NO₃
Molecular Mass
317.338
Exact Mass
317.10519335
Charge
0
InChI
InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
InChIKey
LAZPCGBRHLARSI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O
Isomeric Smiles
c1(cc(cc(c1)C(=O)N)c1ccc(cc1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8078659
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.081317
LogD (pH = 7.4)
0.51716536
Log P
3.7759197
Molar Refractivity
92.665
Polarizability
37.432877
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-5.54
Solubility (Water)
9.15e-04 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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