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Chemical ID: 4164111
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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