Molecule

ID:1304

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄
Molecular Mass
289.32636
Exact Mass
289.13140809
Charge
0
InChI
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKey
GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Canonic Smiles
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O
Isomeric Smiles
O([C@@H]1[C@@H]([C@@H]2N([C@@H](CC2)C1)C)C(=O)O)C(=O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.60
LogD (pH = 5.5)
-0.60
Log P
-0.59
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.15
Polar Surface Area
66.84
Polarizability
29.93
Molar Refractivity
76.39
LOG S
-2.14
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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