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Chemical ID: 5280813
Chemical ID:
5280813
Name [?]:
2-(4-bromophenyl)-6,7-dimethyl-naphthalene-1,4-dione
SMILES [?]:
Cc1cc2c(cc1C)C(=O)C(=CC2=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H13BrO2/c1-10-7-15-16(8-11(10)2)18(21)14(9-17(15)20)12-3-5-13(19)6-4-12/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,16,20,17,19,3,6,12,2,7,15,18,11,4,5,13,9,21,14,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;d11;s4s12;d13;s11;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.58969 |
Area: | 481.193 |
Solvation: | -2.44012 |
Coulombic: | -18.3634 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 341.199 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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