Molecule
ID:39458
General Information
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)12-14-6-5-11-22(14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,24)/t14-/m0/s1
InChIKey
ZNIGOUDZWCDFFC-AWEZNQCLSA-N
Canonic Smiles
OC(=O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCN([C@@H]1CC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.2528405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.133996
LogD (pH = 7.4)
0.40598935
Log P
3.4028063
Molar Refractivity
96.8905
Polarizability
38.790695
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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