Molecule

ID:51172

General Information
Structure
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKey
ZAEQQPHMGPJPHJ-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)OCC(=O)O)CC
Isomeric Smiles
C(=O)(OCC(=O)O)N(CC)CC
Calculated Properties
JChem
Acid pKa
3.951543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3281025
LogD (pH = 7.4)
-2.9582467
Log P
0.22795416
Molar Refractivity
41.4647
Polarizability
16.180851
Polar Surface Area
66.84
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
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Molecule Details
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References
Bioactivity
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