Molecule

ID:4655

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₄O₂
Molecular Mass
336.3877
Exact Mass
336.1586259
Charge
0
InChI
InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
InChIKey
SZUVGMCKKLJAFX-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N
Isomeric Smiles
c1cc(C#N)ccc1C(=O)N1CCC(CC1)Nc1cc(ccn1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.18009098
LogD (pH = 7.4)
1.0020766
Log P
1.6291089
Molar Refractivity
96.986
Polarizability
35.8258
Polar Surface Area
78.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.24
LOG S
-3.72
Solubility (Water)
6.46e-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