Molecule

ID:5317

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₃O₄
Molecular Mass
365.38256
Exact Mass
365.1375561
Charge
0
InChI
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
InChIKey
CKLAPOFDFZKCPB-LBPRGKRZSA-N
Canonic Smiles
OC[C@H](CCONc1c2ccccc2[nH]c1C1=c2ccccc2=NC1=O)O
Isomeric Smiles
O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1NOCC[C@H](O)CO
Calculated Properties
JChem
Acid pKa
14.178878
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.0866585
LogD (pH = 7.4)
1.0866586
Log P
1.0866587
Molar Refractivity
104.9359
Polarizability
39.378307
Polar Surface Area
106.94
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.68
Solubility (Water)
7.60e-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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