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Chemical ID: 4569005
Chemical ID:
4569005
Name [?]:
None
SMILES [?]:
CCc1cc(=O)oc2c1cc3c(c2)occ3C(C)(C)C
InChi [?]:
InChI=1/C17H18O3/c1-5-10-6-16(18)20-15-8-14-12(7-11(10)15)13(9-19-14)17(2,3)4/h6-9H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,2,4,10,13,15,3,9,11,16,12,8,5,17,6,14,7/E:(2,3,4)/rA:20nCCCCCOOCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3s8;d9;s10;d11;d8s12;s12;s14;s11d15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34904 |
Area: | 445.402 |
Solvation: | -2.78603 |
Coulombic: | -26.5764 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.16 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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