Molecule

ID:4786

General Information
Structure
Molecular Formula
C₂₂H₂₇N₃O₂
Molecular Mass
365.46868
Exact Mass
365.21032712
Charge
0
InChI
InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKey
CHKWABXWPATIIG-UXHICEINSA-N
Canonic Smiles
Cc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
Isomeric Smiles
C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(C)ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.448136
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32383025
LogD (pH = 7.4)
1.9917313
Log P
2.4683895
Molar Refractivity
106.4755
Polarizability
41.477356
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.69
LOG S
-4.49
Solubility (Water)
1.19e-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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