Molecule

ID:5402

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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
InChIKey
RKUMZEVCWKZXFV-YOCZKUTFSA-N
Canonic Smiles
OC[C@@H](CCO/N=C/1\c2ccccc2N\C1=C\1/C(=O)Nc2c1cccc2)O
Isomeric Smiles
O=C1/C(=C\2/C(=N/OCC[C@@H](O)CO)/c3ccccc3N2)/c2ccccc2N1
Calculated Properties
JChem
Acid pKa
10.689402
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.91086584
LogD (pH = 7.4)
0.9116063
Log P
0.9118303
Molar Refractivity
104.4196
Polarizability
38.01234
Polar Surface Area
103.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-3.4
Solubility (Water)
1.44e-01 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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