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Chemical ID: 6862254
Chemical ID:
6862254
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3n2c(nn3)SCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C18H13BrN4OS/c19-13-6-8-14(9-7-13)20-17(24)11-25-18-22-21-16-10-5-12-3-1-2-4-15(12)23(16)18/h1-10H,11H2,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,21,23,20,24,8,15,5,22,19,4,9,16,11,25,18,13,12,10,17,14/E:(6,7)(8,9)/rA:25nCCCCCCCCCNCNNSCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrN4OS |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1769 |
Area: | 558.995 |
Solvation: | -2.79801 |
Coulombic: | -33.5277 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 413.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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