Molecule

ID:126439

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₄O
Molecular Mass
446.62752
Exact Mass
446.30456186
Charge
0
InChI
InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
InChIKey
NWPJLRSCSQHPJV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1
Isomeric Smiles
O=C(N)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc23)CC1
Calculated Properties
JChem
Acid pKa
16.209047
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5239428
LogD (pH = 7.4)
2.151352
Log P
4.054929
Molar Refractivity
136.1453
Polarizability
52.473507
Polar Surface Area
52.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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