Molecule

ID:2807

General Information
Structure
Molecular Formula
C₃₃H₃₃N₃O₆
Molecular Mass
567.63162
Exact Mass
567.23693579
Charge
0
InChI
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m1/s1
InChIKey
NKMPOVPTYDXGEC-HMIUAYQISA-N
Canonic Smiles
O=Cc1cc(ccc1CC(=O)O)/C=C(/C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)\NC(=O)C
Isomeric Smiles
CC(=O)N/C(=C\c1ccc(CC(=O)O)c(C=O)c1)/C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Acid pKa
3.7129238
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.3316704
LogD (pH = 7.4)
-0.18194075
Log P
3.1184921
Molar Refractivity
160.0754
Polarizability
61.76827
Polar Surface Area
132.88
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.73
LOG S
-6.04
Solubility (Water)
5.15e-04 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