Molecule

ID:6312

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅NO₂
Molecular Mass
313.3493
Exact Mass
313.11027873
Charge
0
InChI
InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
InChIKey
OLUDUXWVPIEHDA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1[nH]c(c2c1ccccc1)c1ccccc1
Isomeric Smiles
O=C(O)c1c2[nH]c(c(c3ccccc3)c2ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.0963962
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5700715
LogD (pH = 7.4)
1.482076
Log P
4.9440427
Molar Refractivity
94.5506
Polarizability
39.994026
Polar Surface Area
53.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.01
LOG S
-5.66
Solubility (Water)
6.92e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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