Molecule

ID:4770

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂N₆O₄
Molecular Mass
458.46928
Exact Mass
458.17025321
Charge
0
InChI
InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
InChIKey
FMKQJGOROFNCGM-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1ccccc1Oc1ccc(cc1)C1(C(=O)NC(=O)NC1=O)N1CCN(CC1)c1ncccn1
Calculated Properties
JChem
Acid pKa
7.6744924
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.5126905
LogD (pH = 7.4)
2.3342376
Log P
2.5167787
Molar Refractivity
123.0168
Polarizability
46.921886
Polar Surface Area
116.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-4.17
Solubility (Water)
3.10e-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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