Molecule

ID:4694

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄N₆O₂
Molecular Mass
428.48636
Exact Mass
428.19607404
Charge
0
InChI
InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
InChIKey
FDJWFDQRPKKBFA-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C
Isomeric Smiles
c1cc(C(=O)NCC(c2ccc3c(nc(nc3n2)N)N)(C)C)ccc1Oc1ccccc1
Calculated Properties
JChem
Acid pKa
14.8937435
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.847352
LogD (pH = 7.4)
3.86413
Log P
3.8643482
Molar Refractivity
125.9579
Polarizability
46.874187
Polar Surface Area
129.04
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.8
LOG S
-4.87
Solubility (Water)
5.79e-03 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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