Molecule

ID:4886

General Information
Structure
Molecular Formula
C₁₉H₁₉Cl₂N₅OS
Molecular Mass
436.35806
Exact Mass
435.06873661
Charge
0
InChI
InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
InChIKey
HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Canonic Smiles
NC[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC
Isomeric Smiles
O=C(c1sc(cc1)c1ccnc(n1)NC)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
14.170972
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.78913355
LogD (pH = 7.4)
2.0844393
Log P
3.702286
Molar Refractivity
114.8726
Polarizability
44.389603
Polar Surface Area
92.93
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.14
LOG S
-5.53
Solubility (Water)
1.29e-03 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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