Molecule

ID:5297

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁N₃O₂
Molecular Mass
393.52184
Exact Mass
393.24162725
Charge
0
InChI
InChI=1S/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)
InChIKey
UKQGSFUTDYQJST-UHFFFAOYSA-N
Canonic Smiles
O=C(CCc1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1
Isomeric Smiles
c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)CCc1cccnc1
Calculated Properties
JChem
Acid pKa
15.627458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9869385
LogD (pH = 7.4)
3.0775294
Log P
3.0788517
Molar Refractivity
115.6194
Polarizability
44.433895
Polar Surface Area
62.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.7
LOG S
-4.62
Solubility (Water)
9.34e-03 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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