Molecule

ID:5767

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₇
Molecular Mass
313.40072
Exact Mass
313.20149377
Charge
0
InChI
InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
InChIKey
FOESVLPZMGVWBM-JOCQHMNTSA-N
Canonic Smiles
CC(Nc1cc(N[C@@H]2CC[C@H](CC2)N)nc2n1ncc2C#N)C
Isomeric Smiles
CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12
Calculated Properties
JChem
Acid pKa
18.288496
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.8268505
LogD (pH = 7.4)
-1.5242848
Log P
1.2174268
Molar Refractivity
102.9582
Polarizability
33.87312
Polar Surface Area
104.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-3.48
Solubility (Water)
1.03e-01 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