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Chemical ID: 6918729
Chemical ID:
6918729
Name [?]:
None
SMILES [?]:
CC(=CC(=O)OC(C)(C)C1Cc2c(ccc3c2oc(=O)cc3)O1)C
InChi [?]:
InChI=1/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,8,9,15,22,14,21,3,11,2,16,12,13,10,19,4,17,7,20,5,23,18,6/E:(1,2)(3,4)/rA:24cCCCCOOCCCCCCCCCCCOCOCCOC/rB:s1;d2;s3;d4;s4;s6;s7;s7;s7;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s16d21;s10s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20O5 |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.24891 |
Area: | 528.552 |
Solvation: | -3.96488 |
Coulombic: | -46.3516 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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