Molecule

ID:5035

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂O₃
Molecular Mass
322.35782
Exact Mass
322.13174245
Charge
0
InChI
InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1
InChIKey
RQFCSAVLOHDQNB-ZIFPNCEFSA-N
Canonic Smiles
OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C
Isomeric Smiles
C1=C(C(=O)c2c(C1=O)n(c(c2CO)c1ccccc1)C)N1C[C@H]1C
Calculated Properties
JChem
Acid pKa
13.444529
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4225957
LogD (pH = 7.4)
1.4225954
Log P
1.4225957
Molar Refractivity
93.6898
Polarizability
35.633106
Polar Surface Area
62.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.35
LOG S
-2.64
Solubility (Water)
7.44e-01 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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