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Chemical ID: 4735437
Chemical ID:
4735437
Name [?]:
4,6-ditert-butylbenzene-1,2,3-triol
SMILES [?]:
CC(C)(C)c1cc(c(c(c1O)O)O)C(C)(C)C
InChi [?]:
InChI=1/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,16,17,6,5,7,10,8,9,2,14,11,13,12/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(15,16)/rA:17nCCCCCCCCCCOOOCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s9;s8;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.72348 |
Area: | 405.35 |
Solvation: | -3.41027 |
Coulombic: | -50.0788 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.323 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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