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Chemical ID: 5229155
Chemical ID:
5229155
Name [?]:
None
SMILES [?]:
CC(=CCc1c2ccc(=O)oc2c(c3c1cco3)O)C
InChi [?]:
InChI=1/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,4,7,8,16,17,2,5,6,15,9,13,14,12,10,19,18,11/E:(1,2)/rA:20nCCCCCCCCCOOCCCCCCOOC/rB:s1;d2;s3;s4;s5;s6;d7;s8;d9;s9;d6s11;s12;d13;d5s14;s15;d16;s14s17;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76788 |
Area: | 446.055 |
Solvation: | -4.3835 |
Coulombic: | -42.175 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 270.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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