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Chemical ID: 6897929
Chemical ID:
6897929
Name [?]:
2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-propanamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-10-16(11-9-14)18-12-28-21-19(18)22(27)25(13-23-21)15(2)20(26)24-17-6-4-3-5-7-17/h3-13,15H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,19,26,25,27,24,28,3,7,4,6,9,16,2,18,5,23,8,12,20,11,13,17,22,15,21,14,10/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCCCCCCCCCSCCCONCNCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5367 |
Area: | 591.041 |
Solvation: | -3.23926 |
Coulombic: | -44.7313 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.75 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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