Molecule

ID:38733

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₄O₄
Molecular Mass
424.49282
Exact Mass
424.2110554
Charge
0
InChI
InChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)/t20-/m0/s1
InChIKey
DQWCPMLQUQTZMJ-FQEVSTJZSA-N
Canonic Smiles
CN/C(=N/C)/NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C)/C(=N/C)/NCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.5096176
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.9877708
LogD (pH = 7.4)
0.99138016
Log P
0.9913864
Molar Refractivity
117.2593
Polarizability
46.203053
Polar Surface Area
112.05
Rotatable Bonds
9
Lipinski's Rule of Five
true
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