Molecule

ID:5426

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₆O₂S
Molecular Mass
384.4554
Exact Mass
384.13684491
Charge
0
InChI
InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)
InChIKey
MZWCVBFANHIPTJ-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C1CC1)C
Isomeric Smiles
c1c(ccc(S(=O)(=O)NC)c1)Nc1nc(ccn1)c1n(C2CC2)c(C)nc1
Calculated Properties
JChem
Acid pKa
10.6272
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.9926015
LogD (pH = 7.4)
1.6177619
Log P
1.6450663
Molar Refractivity
102.3542
Polarizability
40.626484
Polar Surface Area
101.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-3.19
Solubility (Water)
2.51e-01 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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