Chemical ID: 4164111

c1ccc(c(c1)C=C2c3ccccc3C(=O)O2)Br
Chemical ID:
4164111
Name [?]:
3-[(2-bromophenyl)methylene]isobenzofuran-1-one
SMILES [?]:
c1ccc(c(c1)C=C2c3ccccc3C(=O)O2)Br
InChi [?]:
InChI=1/C15H9BrO2/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(17)18-14/h1-9H
InChi Info:
AuxInfo=1/0/N:1,11,12,2,6,10,13,3,7,5,9,14,4,8,15,18,16,17/rA:18nCCCCCCCCCCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H9BrO2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.55677
Area:413.641
Solvation:-1.78426
Coulombic:-22.1346
Bond Count [?]
All:20
Single:12
Double:8
Rotors:1
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:301.135
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.84
LogP (Chemaxon):3.5

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Descriptor Annotations

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