Molecule

ID:6288

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃
Molecular Mass
191.27278
Exact Mass
191.14224756
Charge
0
InChI
InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
InChIKey
TWGYATHIWDUKGY-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)N(C)CCN2C
Isomeric Smiles
c1(cc2c(cc1)N(C)CCN2C)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8641896
LogD (pH = 7.4)
-1.10146
Log P
1.143577
Molar Refractivity
61.4196
Polarizability
22.62066
Polar Surface Area
32.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-1.15
Solubility (Water)
1.37e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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