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Chemical ID: 6898013
Chemical ID:
6898013
Name [?]:
2-[7-(4-bromophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)Br
InChi [?]:
InChI=1/C23H20BrN3O2S/c1-13-6-4-5-7-18(13)26-21(28)14(2)27-12-25-22-20(23(27)29)19(15(3)30-22)16-8-10-17(24)11-9-16/h4-12,14H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,12,23,4,5,3,6,25,29,26,28,14,2,11,21,24,27,7,20,17,9,16,18,30,15,8,13,10,19,22/E:(8,9)(10,11)/rA:30cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20BrN3O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9243 |
Area: | 638.122 |
Solvation: | -3.02879 |
Coulombic: | -44.7353 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 482.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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