Molecule

ID:5295

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃O₂
Molecular Mass
345.39446
Exact Mass
345.14772686
Charge
0
InChI
InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
InChIKey
VDJWWYRYKMXMKA-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C
Isomeric Smiles
c1nc2oc(c3ccccc3)c(c2c(N(CCO)C)n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.577146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8030276
LogD (pH = 7.4)
3.8031702
Log P
3.803172
Molar Refractivity
102.7003
Polarizability
41.538113
Polar Surface Area
62.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.44
LOG S
-3.67
Solubility (Water)
7.35e-02 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