Molecule

ID:6124

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₅O₃
Molecular Mass
377.39656
Exact Mass
377.14878949
Charge
0
InChI
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKey
PAIQRYUOBBCBSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N
Isomeric Smiles
c1(ccc(cc1)Nc1nc(c(cn1)C(=O)N)Nc1cccc(c1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.269961
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.4483883
LogD (pH = 7.4)
1.1124346
Log P
3.6393912
Molar Refractivity
105.3814
Polarizability
38.81516
Polar Surface Area
130.23
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-4.24
Solubility (Water)
2.19e-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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