Molecule

ID:973

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₄
Molecular Mass
317.37952
Exact Mass
317.16270822
Charge
0
InChI
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1
InChIKey
IIRWWTKISYTTBL-SFHVURJKSA-N
Canonic Smiles
Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O
Isomeric Smiles
O[C@@H](CNCCCCc1ccc(O)cc1)c1cc(O)c(O)cc1
Calculated Properties
JChem
Acid pKa
8.966536
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.28557155
LogD (pH = 7.4)
0.7714923
Log P
1.9953033
Molar Refractivity
89.7808
Polarizability
34.847473
Polar Surface Area
92.95
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-3.58
Solubility (Water)
8.42e-02 g/l
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
References
Bioactivity
Navigation