Molecule

ID:133589

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₆O₆
Molecular Mass
390.35072
Exact Mass
390.12878233
Charge
0
InChI
InChI=1S/C16H18N6O6/c17-20-19-11-5-6-12(13(10-11)22(26)27)18-9-3-1-2-4-16(25)28-21-14(23)7-8-15(21)24/h5-6,10,18H,1-4,7-9H2
InChIKey
NGXDNMNOQDVTRL-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])NCCCCCC(=O)ON1C(=O)CCC1=O
Isomeric Smiles
c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCC(=O)ON1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
15.10757
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.604712
LogD (pH = 7.4)
2.604712
Log P
2.7187576
Molar Refractivity
99.1589
Polarizability
35.5672
Polar Surface Area
150.96
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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