Molecule
ID:120325
General Information
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKey
BWYXEHBJIMGDEB-VIFPVBQESA-N
Canonic Smiles
COc1cc2C[C@H](NCc2cc1OC)C(=O)O
Isomeric Smiles
N1[C@H](C(=O)O)Cc2c(cc(c(c2)OC)OC)C1
Calculated Properties
JChem
Acid pKa
1.3215396
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5250267
LogD (pH = 7.4)
-1.5323375
Log P
-1.5250138
Molar Refractivity
61.3719
Polarizability
24.06908
Polar Surface Area
67.79
Rotatable Bonds
3
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
No Data Available
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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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