Molecule

ID:6039

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₅O₃S₂
Molecular Mass
427.49998
Exact Mass
427.07728143
Charge
0
InChI
InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
InChIKey
PLXOQMHGHDZMSX-AWEZNQCLSA-N
Canonic Smiles
O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2
Isomeric Smiles
c12cccnc1cc(s2)S(=O)(=O)N[C@@H]1C(=O)N(CC1)Cc1cc2c(cncc2)[nH]1
Calculated Properties
JChem
Acid pKa
8.634373
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4991186
LogD (pH = 7.4)
0.7308949
Log P
0.75749904
Molar Refractivity
106.8453
Polarizability
44.511433
Polar Surface Area
108.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.28
LOG S
-3.97
Solubility (Water)
4.57e-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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