Molecule

ID:5913

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₄
Molecular Mass
334.41004
Exact Mass
334.18925732
Charge
0
InChI
InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
InChIKey
RKJXWOJUCCBWSC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)CC[N+]1([O-])CCCCC1)CCCC(=O)O
Isomeric Smiles
[N+]1(CCCCC1)([O-])CCc1ccc(cc1)NC(=O)CCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.55
LogD (pH = 5.5)
0.17
Log P
1.20
Rotatable Bonds
8
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.47
Polar Surface Area
89.46
Polarizability
37.07
Molar Refractivity
93.90
LOG S
-2.13
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation