Molecule

ID:106547

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₄O₃
Molecular Mass
398.4986
Exact Mass
398.23179084
Charge
0
InChI
InChI=1S/C22H30N4O3/c1-29-20-14-16(13-15-7-2-3-8-17(15)20)25-21(27)19-10-6-12-26(19)22(28)18(24)9-4-5-11-23/h2-3,7-8,13-14,18-19H,4-6,9-12,23-24H2,1H3,(H,25,27)/t18-,19-/m0/s1
InChIKey
IGXPCCSAEJUZSY-OALUTQOASA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(OC)c2c(c1)cccc2)N
Isomeric Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.870352
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.2200613
LogD (pH = 7.4)
-2.1161118
Log P
1.291642
Molar Refractivity
113.9867
Polarizability
45.34138
Polar Surface Area
110.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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