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Chemical ID: 7247137
Chemical ID:
7247137
Name [?]:
1-(4-bromo-2-chloro-phenyl)sulfonylazepane
SMILES [?]:
c1cc(c(cc1Br)Cl)S(=O)(=O)N2CCCCCC2
InChi [?]:
InChI=1/C12H15BrClNO2S/c13-10-5-6-12(11(14)9-10)18(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChi Info:
AuxInfo=1/0/N:15,16,14,17,1,2,13,18,5,6,4,3,7,8,12,10,11,9/E:(1,2)(3,4)(7,8)(16,17)/CRV:18.6/rA:18nCCCCCCBrClSOONCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;d9;s9;s12;s13;s14;s15;s16;s12s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15BrClNO2S |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17431 |
Area: | 435.911 |
Solvation: | -1.72346 |
Coulombic: | -8.38005 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 352.676 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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