Molecule

ID:4449

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₆
Molecular Mass
385.37066
Exact Mass
385.12738534
Charge
0
InChI
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
InChIKey
FAIIFDPAEUKBEP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C#N)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
Isomeric Smiles
CC1=C(C(C(=C(N1)C#N)C(=O)OC)c1cc(ccc1)[N+](=O)[O-])C(=O)OC(C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.2390466
LogD (pH = 7.4)
2.2390466
Log P
2.2390466
Molar Refractivity
100.7934
Polarizability
37.528217
Polar Surface Area
131.56
Rotatable Bonds
7
Lipinski's Rule of Five
true
Acid pKa
18.247496
ALOGPS 2.1
Log P
2.97
LOG S
-4.49
Solubility (Water)
1.24e-02 g/l
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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