Molecule

ID:6355

General Information
Structure
Molecular Formula
C₂₁H₃₅N₅O₃
Molecular Mass
405.5343
Exact Mass
405.27399001
Charge
0
InChI
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKey
IRSOCWQJNYLTDD-SFHVURJKSA-N
Canonic Smiles
N#CC1(CCN(CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1
Isomeric Smiles
C(=O)(N1CCOCC1)N[C@@H](CC1CCCCC1)C(=O)NC1(CCN(CC1)C)C#N
Calculated Properties
JChem
Acid pKa
8.492196
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.481593
LogD (pH = 7.4)
0.08540955
Log P
0.2127772
Molar Refractivity
110.4338
Polarizability
42.8723
Polar Surface Area
97.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-2.78
Solubility (Water)
6.78e-01 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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