Molecule

ID:38430

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)17-10-5-11-19(17)22-21(25)26-12-18-15-8-3-1-6-13(15)14-7-2-4-9-16(14)18/h1-4,6-9,17-19H,5,10-12H2,(H,22,25)(H,23,24)/t17-,19-/m1/s1
InChIKey
KTLDVIJVCPIJCM-IEBWSBKVSA-N
Canonic Smiles
O=C(N[C@@H]1CCC[C@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CC[C@H]([C@@H]1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.204292
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4172988
LogD (pH = 7.4)
0.7013917
Log P
3.7319233
Molar Refractivity
96.4977
Polarizability
38.790695
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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