Molecule

ID:6352

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀N₄O₂
Molecular Mass
418.5313
Exact Mass
418.23687622
Charge
0
InChI
InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
InChIKey
KTRFBFMYAJOXLG-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1)C1CCCCC1
Isomeric Smiles
CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9374112
LogD (pH = 7.4)
2.1328409
Log P
3.3504333
Molar Refractivity
124.7456
Polarizability
46.798172
Polar Surface Area
79.0
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.24
Solubility (Water)
2.42e-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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