Molecule

ID:109218

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₇
Molecular Mass
427.40734
Exact Mass
427.13795003
Charge
0
InChI
InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)
InChIKey
IVEMPCACOMNRGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1OCC=C2C3C1C1NC4=C([N+](=O)[O-])C(=O)C(=O)C=C4C41C(C3)N(C2)CC4
Isomeric Smiles
OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6146743
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-3.4338396
LogD (pH = 7.4)
-3.4438207
Log P
-3.4310694
Molar Refractivity
108.1524
Polarizability
40.42091
Polar Surface Area
141.76
Rotatable Bonds
3
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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