Molecule
ID:59401
General Information
Molecular Formula
C₆H₁₁NO₄
Molecular Mass
161.15584
Exact Mass
161.06880784
Charge
0
InChI
InChI=1S/C6H11NO4/c1-6(2,7(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKey
KHKJLJHJTQRHSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC([N+](=O)[O-])(C)C
Isomeric Smiles
[N+](=O)(C(CCC(=O)O)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
3.9477766
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8393373
LogD (pH = 7.4)
-2.4679103
Log P
0.7203436
Molar Refractivity
37.1836
Polarizability
14.371446
Polar Surface Area
83.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...