Molecule

ID:5447

General Information
Structure
Molecular Formula
C₂₀H₂₄N₄O₃
Molecular Mass
368.42956
Exact Mass
368.18484065
Charge
0
InChI
InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1
InChIKey
KCELZXZDIUJGNM-GUYCJALGSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)cccc2)C
Isomeric Smiles
NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(cccc2)cc1
Calculated Properties
JChem
Acid pKa
12.486844
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.784796
LogD (pH = 7.4)
-0.09652844
Log P
0.4759307
Molar Refractivity
103.0148
Polarizability
40.653828
Polar Surface Area
104.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.12
LOG S
-3.59
Solubility (Water)
9.42e-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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