Molecule

ID:4954

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₄O
Molecular Mass
306.36172
Exact Mass
306.14806122
Charge
0
InChI
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
InChIKey
PGAWZMRRCVSRIM-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)c1cccc(c1)CNc1cccnc1N
Isomeric Smiles
COc1cncc(c1)c1cccc(CNc2cccnc2N)c1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7002739
LogD (pH = 7.4)
1.8142741
Log P
1.9902378
Molar Refractivity
93.1639
Polarizability
35.74417
Polar Surface Area
73.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-4.1
Solubility (Water)
2.46e-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