Molecule

ID:119960

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₄N₄O₈
Molecular Mass
650.67716
Exact Mass
650.23766407
Charge
0
InChI
InChI=1S/2C17H16N2O2.C2H2O4/c2*1-2-13(14-6-7-19-15(14)3-1)10-18-9-12-4-5-16-17(8-12)21-11-20-16;3-1(4)2(5)6/h2*1-8,18-19H,9-11H2;(H,3,4)(H,5,6)
InChIKey
DXFOSUZWMMCOGM-UHFFFAOYSA-N
Canonic Smiles
N(Cc1cccc2c1cc[nH]2)Cc1ccc2c(c1)OCO2.N(Cc1cccc2c1cc[nH]2)Cc1ccc2c(c1)OCO2.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCc1cc2c(OCO2)cc1.c12c([nH]cc1)cccc2CNCc1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
16.341257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.102346346
LogD (pH = 7.4)
1.293528
Log P
2.978063
Molar Refractivity
80.772
Polarizability
32.826202
Polar Surface Area
46.28
Rotatable Bonds
9
Lipinski's Rule of Five
false
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