Molecule

ID:11455

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₃
Molecular Mass
174.19766
Exact Mass
174.10044232
Charge
0
InChI
InChI=1S/C7H14N2O3/c1-4(2)3-5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)
InChIKey
JUIBQJHHPDRAGP-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NC(=O)N)C
Isomeric Smiles
C(=O)(NC(C(=O)O)CC(C)C)N
Calculated Properties
JChem
Acid pKa
4.1155505
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.238211
LogD (pH = 7.4)
-2.9283998
Log P
0.1606999
Molar Refractivity
42.2914
Polarizability
16.58832
Polar Surface Area
92.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation