Molecule

ID:5695

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₇O₂+
Molecular Mass
382.43956
Exact Mass
382.19914804
Charge
1
InChI
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
InChIKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-O
Canonic Smiles
O=C(Nc1c[nH]nc1c1nc2c([nH]1)cc(cc2)C[NH+]1CCOCC1)NC1CC1
Isomeric Smiles
O=C(NC1CC1)Nc1c[nH]nc1c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
Calculated Properties
JChem
Acid pKa
9.82433
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-0.13926063
LogD (pH = 7.4)
1.1669968
Log P
1.2906103
Molar Refractivity
127.6672
Polarizability
41.33145
Polar Surface Area
112.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.95
LOG S
-4.57
Solubility (Water)
1.11e-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