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Chemical ID: 5605455
Chemical ID:
5605455
Name [?]:
3-acetyl-2-(4-bromophenyl)-naphthalene-1,4-dione
SMILES [?]:
CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,9,17,21,18,20,2,16,19,13,8,4,5,14,6,22,3,15,7/E:(6,7)(8,9)/rA:22nCCOCCCOCCCCCCCOCCCCCCBr/rB:s1;d2;s2;d4;s5;d6;s6;s8;d9;s10;d11;d8s12;s4s13;d14;s5;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11BrO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64351 |
Area: | 471.065 |
Solvation: | -3.13312 |
Coulombic: | -25.0443 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.182 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.85 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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