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Chemical ID: 5606412
Chemical ID:
5606412
Name [?]:
2,5-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclopentan-1-one
SMILES [?]:
COc1cc(ccc1O)C=C2CCC(=Cc3ccc(c(c3)OC)O)C2=O
InChi [?]:
InChI=1/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,6,17,12,13,7,18,10,15,4,21,5,16,11,14,8,19,3,20,25,9,24,26,2,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/rA:26nCOCCCCCCOCCCCCCCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s11s14;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.0263 |
Area: | 571.751 |
Solvation: | -7.26749 |
Coulombic: | -55.567 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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