Molecule

ID:39289

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)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKey
ZQBQAMXKTHNSQM-CYBMUJFWSA-N
Canonic Smiles
OC(=O)C[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)C[C@@H](N(C2)C(=O)OC(C)(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4618554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5546335
LogD (pH = 7.4)
-0.21012686
Log P
2.6294394
Molar Refractivity
78.0649
Polarizability
30.444273
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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