Molecule

ID:4553

General Information
Structure
Molecular Formula
C₂₀H₂₆N₆O₂S
Molecular Mass
414.52444
Exact Mass
414.1837951
Charge
0
InChI
InChI=1S/C20H26N6O2S/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
RMEVNJZCKDVVND-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(S2)(C)C)N
Isomeric Smiles
c1(nc(nc(c1c1ccc2c(c1)N(C(=O)C(S2)(C)C)CCNC(=O)C)CC)N)N
Calculated Properties
JChem
Acid pKa
15.242886
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.48606384
LogD (pH = 7.4)
0.777128
Log P
1.2876401
Molar Refractivity
117.6643
Polarizability
44.81917
Polar Surface Area
127.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.05
LOG S
-3.85
Solubility (Water)
5.88e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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