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Chemical ID: 5218132
Chemical ID:
5218132
Name [?]:
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chroman-4-one
SMILES [?]:
COc1cc(c2c(c1)OC(CC2=O)c3ccc(c(c3)OC)O)O
InChi [?]:
InChI=1/C17H16O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-7,14,18-19H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,15,16,19,4,8,11,14,3,17,5,12,10,18,7,6,22,23,13,2,20,9/rA:23cCOCCCCCCOCCCOCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;d12;s10;s14;d15;s16;d17;d14s18;s18;s20;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.92127 |
Area: | 498.809 |
Solvation: | -7.54895 |
Coulombic: | -59.8349 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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