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Chemical ID: 7010725
Chemical ID:
7010725
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)C2CC3CCCC(C2)C34SCCS4
InChi [?]:
InChI=1/C18H22BrNOS2/c19-15-5-2-6-16(11-15)20-17(21)12-9-13-3-1-4-14(10-12)18(13)22-7-8-23-18/h2,5-6,11-14H,1,3-4,7-10H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:15,1,14,16,6,2,21,22,12,18,4,11,13,17,5,3,9,19,7,8,10,20,23/E:(3,4)(7,8)(9,10)(13,14)(22,23)/rA:23cCCCCCCBrNCOCCCCCCCCCSCCS/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s15;s16;s11s17;s13s17;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrNOS2 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1379 |
Area: | 527.316 |
Solvation: | -2.04502 |
Coulombic: | -24.0848 |
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): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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