Molecule

ID:6341

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₈N₄O₃
Molecular Mass
444.52552
Exact Mass
444.21614078
Charge
0
InChI
InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
InChIKey
KWCKZIJGKMCYCI-QFIPXVFZSA-N
Canonic Smiles
O=C(N1CCC[C@H]1C(=O)N1CCCC1)CCn1c2ccccc2nc(c1=O)c1ccccc1
Isomeric Smiles
C(=O)(CCn1c(=O)c(nc2ccccc12)c1ccccc1)N1[C@H](C(=O)N2CCCC2)CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2471511
LogD (pH = 7.4)
2.2471511
Log P
2.2471511
Molar Refractivity
127.2636
Polarizability
47.824196
Polar Surface Area
73.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.31
LOG S
-3.83
Solubility (Water)
6.60e-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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