Molecule

ID:38597

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₀N₂O₆
Molecular Mass
562.6118
Exact Mass
562.21038669
Charge
0
InChI
InChI=1S/C34H30N2O6/c1-21(32(37)38)36(34(40)42-19-31-28-16-8-4-12-24(28)25-13-5-9-17-29(25)31)20-35-33(39)41-18-30-26-14-6-2-10-22(26)23-11-3-7-15-27(23)30/h2-17,21,30-31H,18-20H2,1H3,(H,35,39)(H,37,38)/t21-/m0/s1
InChIKey
JZXUUGMJLQZNAN-NRFANRHFSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCN([C@H](C(=O)O)C)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(N([C@@H](C)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.5912519
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.302343
LogD (pH = 7.4)
2.8600662
Log P
6.2061386
Molar Refractivity
156.3129
Polarizability
63.078865
Polar Surface Area
105.17
Rotatable Bonds
10
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