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Chemical ID: 5268382
Chemical ID:
5268382
Name [?]:
methyl 2-[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CC(C(=O)OC)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Br)C2=O
InChi [?]:
InChI=1/C19H15BrO5/c1-11(19(22)23-2)24-14-6-7-15-16(10-14)25-17(18(15)21)9-12-4-3-5-13(20)8-12/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,19,18,20,9,10,22,16,13,2,17,21,8,11,12,15,24,3,23,25,4,5,7,14/rA:25cCCCOOCOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s11s15;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0045 |
Area: | 567.674 |
Solvation: | -4.18739 |
Coulombic: | -45.6534 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.223 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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