Molecule

ID:2834

General Information
Structure
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
JUQLUIFNNFIIKC-YFKPBYRVSA-N
Canonic Smiles
OC(=O)CCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCCC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.10
LogD (pH = 5.5)
-3.33
Log P
-2.36
Rotatable Bonds
6
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.13
Polar Surface Area
100.62
Polarizability
17.63
Molar Refractivity
40.49
LOG S
-0.18
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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