Molecule

ID:5108

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃O₂
Molecular Mass
273.33026
Exact Mass
273.14772686
Charge
0
InChI
InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
InChIKey
JVDDTUQPPBUQDD-DZGCQCFKSA-N
Canonic Smiles
O=C[C@@H]1CCN2N1C(=O)[C@](CC2)(N)Cc1ccccc1
Isomeric Smiles
[C@H]1(CCN2CC[C@@](C(=O)N12)(N)Cc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
14.214074
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6670382
LogD (pH = 7.4)
-0.97422737
Log P
-0.25220618
Molar Refractivity
75.5906
Polarizability
29.679066
Polar Surface Area
66.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.17
LOG S
-1.31
Solubility (Water)
1.33e+01 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