Molecule

ID:38395

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
312.3252889
Exact Mass
312.11279292
Charge
0
InChI
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1/i19+1
InChIKey
QWXZOFZKSQXPDC-DKOIJTIKSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7422893
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2873689
LogD (pH = 7.4)
-0.24262114
Log P
3.0453172
Molar Refractivity
84.5771
Polarizability
33.993576
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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