Molecule

ID:5151

General Information
Structure
Molecular Formula
C₂₁H₁₅NO₃
Molecular Mass
329.3487
Exact Mass
329.10519335
Charge
0
InChI
InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
InChIKey
ROMNEYAQUBNRLR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N1C(=O)c2c(C1=O)c(C)ccc2)c1ccccc1
Isomeric Smiles
c1ccc2c(C(=O)N(c3cc(ccc3O)c3ccccc3)C2=O)c1C
Calculated Properties
JChem
Acid pKa
8.153214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.431182
LogD (pH = 7.4)
4.362093
Log P
4.432139
Molar Refractivity
96.1474
Polarizability
37.422356
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.74
Solubility (Water)
5.99e-03 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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