Molecule

ID:4288

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉N₇O
Molecular Mass
479.57616
Exact Mass
479.24335858
Charge
0
InChI
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)
InChIKey
JHMBUEWQJDGKGS-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1
Isomeric Smiles
CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)c2cnccc2)c1
Calculated Properties
JChem
Acid pKa
12.265367
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.1429738
LogD (pH = 7.4)
2.9380844
Log P
3.8642516
Molar Refractivity
143.8881
Polarizability
55.33707
Polar Surface Area
86.28
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.32
LOG S
-4.36
Solubility (Water)
2.09e-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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