Molecule

ID:39266

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12-9-7-11(8-10-12)5-4-6-13(17)18/h7-10H,4-6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
JVKQXXXBFHIZTQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1cc(ccc1NC(=O)OC(C)(C)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.421076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2989228
LogD (pH = 7.4)
0.5394255
Log P
3.4110925
Molar Refractivity
76.8598
Polarizability
29.31837
Polar Surface Area
75.63
Rotatable Bonds
7
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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