Molecule

ID:39481

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
DSDQZWPRZHNCIX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCc2c(C1)cccc2)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)CC(CC2)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9726017
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.594324
LogD (pH = 7.4)
-0.044446085
Log P
3.1301274
Molar Refractivity
77.8646
Polarizability
30.446348
Polar Surface Area
75.63
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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