Molecule

ID:5652

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅N₃O
Molecular Mass
323.432
Exact Mass
323.19976244
Charge
0
InChI
InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
InChIKey
MUUVLSCVDXKQQV-OALUTQOASA-N
Canonic Smiles
NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N
Isomeric Smiles
N1([C@@H](CCC1)CN)C(=O)[C@@H](N)Cc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.299152
LogD (pH = 7.4)
-0.42115787
Log P
2.0338306
Molar Refractivity
97.0291
Polarizability
39.620056
Polar Surface Area
72.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.69
LOG S
-3.69
Solubility (Water)
6.66e-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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