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Chemical ID: 3966819
Chemical ID:
3966819
Name [?]:
None
SMILES [?]:
CC1CC(=O)C=C(C12C(=O)c3c(cc(c(c3O2)Cl)OC)OC)OC
InChi [?]:
InChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,20,24,3,6,13,2,4,12,14,7,11,15,16,9,8,18,5,10,21,19,23,17/rA:24cCCCCOCCCCOCCCCCCOClOCOCOC/rB:s1;s2;s3;d4;s4;d6;s2s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s15;s14;s19;s12;s21;s7;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.86926 |
Area: | 513.419 |
Solvation: | -6.96622 |
Coulombic: | -44.1941 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.766 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.04 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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