Molecule

ID:856

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₂
Molecular Mass
275.34614
Exact Mass
275.16337693
Charge
0
InChI
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
InChIKey
PIJVFDBKTWXHHD-HIFRSBDPSA-N
Canonic Smiles
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
Isomeric Smiles
O(c1cc2[C@]3([C@H](N(CC3)C)N(c2cc1)C)C)C(=O)NC
Calculated Properties
JChem
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
1.11
Log P
2.23
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.59
Polar Surface Area
44.81
Polarizability
30.31
Molar Refractivity
78.40
LOG S
-1.46
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...