Molecule

ID:117660

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c18-15(19)11-5-7-17(8-6-11)10-13-9-12-3-1-2-4-14(12)21-16(13)20/h1-4,9,11H,5-8,10H2,(H,18,19)
InChIKey
NVSYNXZDLSTUNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1cc2ccccc2oc1=O
Isomeric Smiles
c1(c(=O)oc2c(c1)cccc2)CN1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.4415205
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0492697
LogD (pH = 7.4)
-1.0901514
Log P
-1.0484228
Molar Refractivity
77.7891
Polarizability
29.913836
Polar Surface Area
66.84
Rotatable Bonds
3
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
Molecule Details
References
Bioactivity
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