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Chemical ID: 5272355
Chemical ID:
5272355
Name [?]:
6-hydroxy-2-[(4-phenylphenyl)methylene]benzofuran-3-one
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C=C3C(=O)c4ccc(cc4O3)O
InChi [?]:
InChI=1/C21H14O3/c22-17-10-11-18-19(13-17)24-20(21(18)23)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-13,22H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,9,11,8,12,19,18,13,21,10,4,7,20,17,22,14,15,24,16,23/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCCCCCCCCCOCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54609 |
Area: | 510.52 |
Solvation: | -3.2169 |
Coulombic: | -36.0948 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.17 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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