Molecule
ID:39495
General Information
Molecular Formula
C₂₅H₂₁NO₄
Molecular Mass
399.43854
Exact Mass
399.14705816
Charge
0
InChI
InChI=1S/C25H21NO4/c27-23(28)25(14-13-16-7-1-6-12-22(16)25)26-24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21H,13-15H2,(H,26,29)(H,27,28)
InChIKey
JKVSMORCWJVCAE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(CC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.646563
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1229782
LogD (pH = 7.4)
1.6471789
Log P
4.9733973
Molar Refractivity
112.3164
Polarizability
44.703583
Polar Surface Area
75.63
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
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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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