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Chemical ID: 6201943
Chemical ID:
6201943
Name [?]:
1-(7-azepan-1-ylsulfonyl-5-bromo-2-methyl-indolin-1-yl)ethanone
SMILES [?]:
CC1Cc2cc(cc(c2N1C(=O)C)S(=O)(=O)N3CCCCCC3)Br
InChi [?]:
InChI=1/C17H23BrN2O3S/c1-12-9-14-10-15(18)11-16(17(14)20(12)13(2)21)24(22,23)19-7-5-3-4-6-8-19/h10-12H,3-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,20,21,19,22,18,23,3,5,7,2,11,4,6,8,9,24,17,10,12,15,16,14/E:(3,4)(5,6)(7,8)(22,23)/CRV:24.6/rA:24cCCCCCCCCCNCOCSOONCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;d11;s11;s8;d14;d14;s14;s17;s18;s19;s20;s21;s17s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23BrN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.79399 |
Area: | 503.405 |
Solvation: | -3.79114 |
Coulombic: | -19.399 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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