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Chemical ID: 4266570
Chemical ID:
4266570
Name [?]:
3-[1-(4-hydroxyphenyl)-3-oxo-butyl]-2-oxo-chromen-4-olate
SMILES [?]:
CC(=O)CC(c1ccc(cc1)O)c2c(c3ccccc3oc2=O)[O-]
InChi [?]:
InChI=1/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/p-1
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,7,11,8,10,4,2,6,9,15,5,20,13,14,22,3,12,24,23,21/E:(6,7)(8,9)/rA:24cCCOCCCCCCCCOCCCCCCCCOCOO-/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s5;d13;s14;s15;d16;s17;d18;d15s19;s20;s13s21;d22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15O5- |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.6607 |
Area: | 491.08 |
Solvation: | -43.9377 |
Coulombic: | -29.1433 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.56 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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