Molecule

ID:40304

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₂O₅
Molecular Mass
380.3939
Exact Mass
380.13722175
Charge
0
InChI
InChI=1S/C21H20N2O5/c24-20-17-8-4-3-7-16(17)18(21(25)26)19(22(20)14-5-1-2-6-14)13-9-11-15(12-10-13)23(27)28/h3-4,7-12,14,18-19H,1-2,5-6H2,(H,25,26)
InChIKey
LOGQLWSGZYINEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(c2ccc(cc2)[N+](=O)[O-])N(C2CCCC2)C(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C(C2C(=O)O)c1ccc(cc1)[N+](=O)[O-])C1CCCC1
Calculated Properties
JChem
Acid pKa
3.5392313
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8145928
LogD (pH = 7.4)
0.40535074
Log P
3.768705
Molar Refractivity
102.346
Polarizability
38.43723
Polar Surface Area
103.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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