Molecule

ID:38583

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)12-8-10-6-4-5-7-11(10)9-12/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
VCHHRDDQOOBPTC-ZDUSSCGKSA-N
Canonic Smiles
OC(=O)[C@H](C1Cc2c(C1)cccc2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)CC(C2)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0251775
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4990562
LogD (pH = 7.4)
-0.16007027
Log P
2.9843807
Molar Refractivity
77.6999
Polarizability
30.446585
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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