Molecule

ID:4777

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀N₆O
Molecular Mass
384.4338
Exact Mass
384.16985929
Charge
0
InChI
InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1
InChIKey
CCIACUJJBPSOHE-KRWDZBQOSA-N
Canonic Smiles
N[C@@H](CC1=C2C=CCC=C2N=C1)COc1cncc(c1)C1=NCC2=NN=CC2=C1
Isomeric Smiles
C1=CCC=C2C1=C(C=N2)C[C@@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)N
Calculated Properties
JChem
Acid pKa
14.33851
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-3.8615153
LogD (pH = 7.4)
-2.0922334
Log P
-0.008304441
Molar Refractivity
115.7251
Polarizability
41.958622
Polar Surface Area
97.58
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.13
LOG S
-4.0
Solubility (Water)
3.84e-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