Molecule

ID:5814

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₄N₄O₂
Molecular Mass
386.53096
Exact Mass
386.26817635
Charge
0
InChI
InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18+,19-,20+/m1/s1
InChIKey
MDSVGJAUFNXYRR-WCIQWLHISA-N
Canonic Smiles
CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@@H](CC1)N)Cc1ccccc1
Isomeric Smiles
N[C@@H]1CC[C@@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
15.7030525
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.4630694
LogD (pH = 7.4)
-2.4735644
Log P
1.2837584
Molar Refractivity
110.6683
Polarizability
43.805897
Polar Surface Area
87.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-4.1
Solubility (Water)
3.07e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation