Molecule

ID:38493

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-19(24)21(11-5-6-12-21)22-20(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18H,5-6,11-13H2,(H,22,25)(H,23,24)
InChIKey
IECZEINPZOFWNU-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7649553
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3233528
LogD (pH = 7.4)
0.78127533
Log P
4.059402
Molar Refractivity
96.5362
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
No Data Available
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Molecule Details
References
Bioactivity
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