Molecule

ID:102466

General Information
Structure
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
InChIKey
XMQUEQJCYRFIQS-YFKPBYRVSA-N
Canonic Smiles
CCOC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
CCOC(=O)CC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1295476
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6916304
LogD (pH = 7.4)
-2.6946082
Log P
-2.691612
Molar Refractivity
40.8054
Polarizability
16.539627
Polar Surface Area
89.62
Rotatable Bonds
6
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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