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Chemical ID: 7291912
Chemical ID:
7291912
Name [?]:
2-[4-[3-(4-bromophenyl)prop-2-enoyl]phenoxy]propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1ccc(cc1)C(=O)C=Cc2ccc(cc2)Br
InChi [?]:
InChI=1/C18H15BrO4/c1-12(18(21)22)23-16-9-5-14(6-10-16)17(20)11-4-13-2-7-15(19)8-3-13/h2-12H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,22,16,9,11,19,21,8,12,15,2,17,10,20,7,13,3,23,14,4,5,6/E:(2,3)(5,6)(7,8)(9,10)(21,22)/rA:23cCCCOOOCCCCCCCOCCCCCCCCBr/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrO4 |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.94601 |
Area: | 537.223 |
Solvation: | -4.48455 |
Coulombic: | -45.0006 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.213 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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