Molecule

ID:39158

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₅
Molecular Mass
353.36856
Exact Mass
353.12632271
Charge
0
InChI
InChI=1S/C20H19NO5/c22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,22H,9-11H2,(H,23,24)/t12-,18+/m0/s1
InChIKey
GOUUPUICWUFXPM-KPZWWZAWSA-N
Canonic Smiles
O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1N([C@H](C[C@@H]1O)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.658763
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.33164647
LogD (pH = 7.4)
-1.1513342
Log P
2.170285
Molar Refractivity
93.5841
Polarizability
37.572865
Polar Surface Area
87.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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