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Chemical ID: 6623181
Chemical ID:
6623181
Name [?]:
2-[1-(3-bromophenyl)-3-(4-chlorophenyl)-3-oxo-propyl]cyclooctan-1-one
SMILES [?]:
c1cc(cc(c1)Br)C(CC(=O)c2ccc(cc2)Cl)C3CCCCCCC3=O
InChi [?]:
InChI=1/C23H24BrClO2/c24-18-7-5-6-17(14-18)21(20-8-3-1-2-4-9-22(20)26)15-23(27)16-10-12-19(25)13-11-16/h5-7,10-14,20-21H,1-4,8-9,15H2
InChi Info:
AuxInfo=1/0/N:22,23,21,24,1,2,6,20,25,13,17,14,16,4,9,12,3,5,15,19,8,26,10,7,18,27,11/E:(10,11)(12,13)/rA:27cCCCCCCBrCCCOCCCCCCClCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s8;s19;s20;s21;s22;s23;s24;s19s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrClO2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8372 |
Area: | 607.352 |
Solvation: | -3.34664 |
Coulombic: | -18.1055 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.792 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.57 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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