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Chemical ID: 7010688
Chemical ID:
7010688
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)NC(=O)C2CC3CCCC(C2)C34SCCS4)Br
InChi [?]:
InChI=1/C18H22BrNOS2/c19-15-6-1-2-7-16(15)20-17(21)12-10-13-4-3-5-14(11-12)18(13)22-8-9-23-18/h1-2,6-7,12-14H,3-5,8-11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:2,1,14,13,15,3,6,20,21,11,17,10,12,16,4,5,8,18,23,7,9,19,22/E:(4,5)(8,9)(10,11)(13,14)(22,23)/rA:23cCCCCCCNCOCCCCCCCCCSCCSBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s10s16;s12s16;s18;s19;s20;s18s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrNOS2 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1037 |
Area: | 520.354 |
Solvation: | -1.90513 |
Coulombic: | -24.6523 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 412.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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