Molecule

ID:39110

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKey
ADTXMICUZGOWDF-QWHCGFSZSA-N
Canonic Smiles
OC(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)c1ccccc1
Isomeric Smiles
c1ccc(cc1)[C@H]1N([C@H](CC1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0269017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4866203
LogD (pH = 7.4)
-0.17314512
Log P
2.9702919
Molar Refractivity
77.3422
Polarizability
30.446703
Polar Surface Area
66.84
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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