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Chemical ID: 6822237
Chemical ID:
6822237
Name [?]:
None
SMILES [?]:
CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C22H16BrN3O3S/c1-11(2)20-24-25-22(30-20)26-17(12-7-9-13(23)10-8-12)16-18(27)14-5-3-4-6-15(14)29-19(16)21(26)28/h3-11,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,17,15,18,25,29,26,28,2,24,27,14,19,11,10,12,21,4,22,7,30,5,6,9,13,23,20,8/E:(1,2)(7,8)(9,10)/rA:30cCCCCNNCSNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s2;d4;s5;d6;s4s7;s7;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16BrN3O3S |
All Atoms: | 46 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3258 |
Area: | 623.298 |
Solvation: | -3.25669 |
Coulombic: | -40.6169 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 482.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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