Chemical ID: 5605455

CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(cc3)Br
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

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Descriptor Annotations

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