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Chemical ID: 7045963
Chemical ID:
7045963
Name [?]:
7-[(5-bromo-6-chloro-3-pyridyl)sulfonyl]-3,3,5-trimethyl-7-azabicyclo[3.2.1]octane
SMILES [?]:
CC1(CC2CC(C1)(CN2S(=O)(=O)c3cc(c(nc3)Cl)Br)C)C
InChi [?]:
InChI=1/C15H20BrClN2O2S/c1-14(2)5-10-6-15(3,8-14)9-19(10)22(20,21)11-4-12(16)13(17)18-7-11/h4,7,10H,5-6,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,14,3,5,18,7,8,4,13,15,16,2,6,20,19,17,9,11,12,10/E:(1,2)(20,21)/CRV:22.6/rA:22cCCCCCCCCNSOOCCCCNCClBrCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s15;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20BrClN2O2S |
All Atoms: | 42 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.9713 |
Area: | 510.574 |
Solvation: | -1.79302 |
Coulombic: | -13.7781 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.754 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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