Molecule

ID:5651

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅
Molecular Mass
307.39284
Exact Mass
307.1796957
Charge
0
InChI
InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3
InChIKey
HYNNWLVWJXWXFO-UHFFFAOYSA-N
Canonic Smiles
CN(c1nccc(n1)c1cnc2n1cccc2)C1CCCCC1
Isomeric Smiles
CN(c1nc(c2n3c(cccc3)nc2)ccn1)C1CCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
3.37
LogD (pH = 5.5)
3.19
Log P
3.38
Rotatable Bonds
3
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.27
Polar Surface Area
46.32
Polarizability
34.33
Molar Refractivity
92.63
LOG S
-4.17
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation