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Chemical ID: 4558793
Chemical ID:
4558793
Name [?]:
2-(9-chloro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)chromen-4-one
SMILES [?]:
c1ccc2c(c1)c(=O)cc(o2)c3cc(cc4c3OCOC4)Cl
InChi [?]:
InChI=1/C17H11ClO4/c18-11-5-10-8-20-9-21-17(10)13(6-11)16-7-14(19)12-3-1-2-4-15(12)22-16/h1-7H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,13,9,21,19,16,14,5,12,7,4,10,17,22,8,20,18,11/rA:22nCCCCCCCOCCOCCCCCCOCOCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.25065 |
Area: | 480.605 |
Solvation: | -4.76448 |
Coulombic: | -32.286 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.72 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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