Molecule

ID:80056

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₆O₇
Molecular Mass
504.4516
Exact Mass
504.13934701
Charge
0
InChI
InChI=1S/C24H20N6O7/c1-2-3-4-5-6-7-27-24(31)19-10-15(28(32)33)8-17-21(14(12-25)13-26)18-9-16(29(34)35)11-20(30(36)37)23(18)22(17)19/h8-11H,2-7H2,1H3,(H,27,31)
InChIKey
NJVNHPMHAHLXNE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCCCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
14.034325
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
4.831612
LogD (pH = 7.4)
4.8316126
Log P
4.8316126
Molar Refractivity
143.3495
Polarizability
48.8581
Polar Surface Area
214.14
Rotatable Bonds
10
Lipinski's Rule of Five
false
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
暂无数据
点击上传数据
References
Bioactivity
Navigation