Molecule

ID:70041

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₆
Molecular Mass
247.24508
Exact Mass
247.10558727
Charge
0
InChI
InChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
AQTUACKQXJNHFQ-LURJTMIESA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)([C@H](CCC(=O)O)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.58816
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4618819
LogD (pH = 7.4)
-5.698487
Log P
0.5602354
Molar Refractivity
56.1607
Polarizability
22.317305
Polar Surface Area
112.93
Rotatable Bonds
7
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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