Molecule

ID:4712

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₆O₃
Molecular Mass
398.45884
Exact Mass
398.20663872
Charge
0
InChI
InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
InChIKey
GBXSOZDYCSBLQX-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(O2)(C)C)N
Isomeric Smiles
c1(nc(nc(c1c1ccc2c(c1)N(C(=O)C(O2)(C)C)CCNC(=O)C)CC)N)N
Calculated Properties
JChem
Acid pKa
15.180011
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.9630468
LogD (pH = 7.4)
0.29732633
Log P
0.8130856
Molar Refractivity
111.221
Polarizability
42.45285
Polar Surface Area
136.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-3.24
Solubility (Water)
2.32e-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