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Chemical ID: 6883278
Chemical ID:
6883278
Name [?]:
N-(2,3-dichlorophenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4Cl)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O2S/c21-14-7-4-8-15(18(14)22)24-16(26)9-25-11-23-19-17(20(25)27)13(10-28-19)12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,24,22,17,8,15,4,7,25,21,18,11,26,10,12,28,27,16,20,14,19,13,9/E:(2,3)(5,6)/rA:28nCCCCCCCCSCCCONCNCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13Cl2N3O2S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7594 |
Area: | 608.679 |
Solvation: | -3.45756 |
Coulombic: | -44.6858 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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