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Chemical ID: 6875088
Chemical ID:
6875088
Name [?]:
N-(4-bromophenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C21H16BrN3O3S/c1-28-16-8-2-13(3-9-16)17-11-29-20-19(17)21(27)25(12-23-20)10-18(26)24-15-6-4-14(22)5-7-15/h2-9,11-12H,10H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,5,7,25,27,24,28,4,8,19,10,17,6,26,23,3,9,20,13,12,14,29,18,22,16,21,15,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCOCCCCCCCCSCCCONCNCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16BrN3O3S |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4272 |
Area: | 620.976 |
Solvation: | -5.09722 |
Coulombic: | -49.7348 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 470.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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