Molecule

ID:5961

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₇O
Molecular Mass
363.41634
Exact Mass
363.18075833
Charge
0
InChI
InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
InChIKey
HIJNSOUPEZHEMC-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCCc2cnn3c2nc(Nc2cc(N1)ccc2)nc3NC1CC1
Isomeric Smiles
n1cc2c3n1c(nc(n3)Nc1cc(ccc1)NC(=O)CCCC2)NC1CC1
Calculated Properties
JChem
Acid pKa
11.67483
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.1369205
LogD (pH = 7.4)
3.140203
Log P
3.1402678
Molar Refractivity
115.5881
Polarizability
37.77563
Polar Surface Area
96.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.62
LOG S
-4.24
Solubility (Water)
2.08e-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