Molecule

ID:80052

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₆N₆O₇
Molecular Mass
686.79714
Exact Mass
686.34279784
Charge
0
InChI
InChI=1S/C37H46N6O7/c1-3-5-7-9-11-13-15-17-19-40(20-18-16-14-12-10-8-6-4-2)37(44)27-21-30-34(28(25-38)26-39)31-23-29(41(45)46)24-33(43(49)50)36(31)35(30)32(22-27)42(47)48/h21-24H,3-20H2,1-2H3
InChIKey
BPISZRYQUYGHHJ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCN(C(=O)c1cc([N+](=O)[O-])c2c(c1)C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCCCCCCCCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)C(=O)N(CCCCCCCCCC)CCCCCCCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.695152
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
10.380302
LogD (pH = 7.4)
10.380305
Log P
10.380305
Molar Refractivity
203.5288
Polarizability
72.6964
Polar Surface Area
205.35
Rotatable Bonds
22
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