Molecule

ID:4727

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃O₄
Molecular Mass
377.39326
Exact Mass
377.1375561
Charge
0
InChI
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
InChIKey
OUBRALHIKGRAMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(NC(=O)c2cccc(c2C)O)c2c(c1)ccc(c2)C(=N)N
Isomeric Smiles
c12ccc(cc1c(cc(c2)C(=O)OC)NC(=O)c1cccc(c1C)O)C(=N)N
Calculated Properties
JChem
Acid pKa
9.156312
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.7835643
LogD (pH = 7.4)
1.2401013
Log P
2.598441
Molar Refractivity
118.7616
Polarizability
40.92146
Polar Surface Area
125.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.4
LOG S
-4.34
Solubility (Water)
1.74e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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