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Chemical ID: 5520641
Chemical ID:
5520641
Name [?]:
2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-10-17(11-9-14)24-18(26)12-25-13-23-21-20(22(25)27)19(15(2)28-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,22,26,25,27,24,28,3,7,4,6,11,13,2,20,23,5,9,19,16,15,17,14,8,12,10,18,21/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;s19;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0801 |
Area: | 592.988 |
Solvation: | -3.74464 |
Coulombic: | -43.5676 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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