Molecule

ID:24494

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₃
Molecular Mass
175.22548
Exact Mass
175.12084341
Charge
0
InChI
InChI=1S/C8H17NO3/c1-2-12-8(11)4-6-9-5-3-7-10/h9-10H,2-7H2,1H3
InChIKey
NNQXQLNFSAFKFR-UHFFFAOYSA-N
Canonic Smiles
OCCCNCCC(=O)OCC
Isomeric Smiles
C(=O)(CCNCCCO)OCC
Calculated Properties
JChem
Acid pKa
15.933838
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7502012
LogD (pH = 7.4)
-2.5315914
Log P
-0.6053227
Molar Refractivity
46.1528
Polarizability
18.401258
Polar Surface Area
58.56
Rotatable Bonds
8
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