Molecule

ID:80053

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₆N₄O₈
Molecular Mass
638.75104
Exact Mass
638.33156445
Charge
0
InChI
InChI=1S/C34H46N4O8/c1-3-5-7-9-11-13-15-17-19-35(20-18-16-14-12-10-8-6-4-2)34(40)25-21-27-31(29(22-25)37(43)44)32-28(33(27)39)23-26(36(41)42)24-30(32)38(45)46/h21-24H,3-20H2,1-2H3
InChIKey
LNJJJMXABRROHU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCN(C(=O)c1cc([N+](=O)[O-])c2c(c1)C(=O)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCCCCCCCCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)C(=O)N(CCCCCCCCCC)CCCCCCCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.332499
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
10.207144
LogD (pH = 7.4)
10.207146
Log P
10.207146
Molar Refractivity
179.5168
Polarizability
67.88689
Polar Surface Area
174.84
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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