Molecule

ID:4876

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀N₂O₇
Molecular Mass
386.44
Exact Mass
386.20530131
Charge
0
InChI
InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKey
CFABOFMUPCWOPC-LHEWDLALSA-N
Canonic Smiles
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C
Isomeric Smiles
C(C)OC(=O)[C@@H]1[C@H](O1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)[C@H](CC)C
Calculated Properties
JChem
Acid pKa
3.9655569
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.11588161
LogD (pH = 7.4)
-1.7518018
Log P
1.4266955
Molar Refractivity
94.009
Polarizability
37.70953
Polar Surface Area
134.33
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.65
LOG S
-2.33
Solubility (Water)
1.83e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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