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Chemical ID: 5139230
Chemical ID:
5139230
Name [?]:
2-tert-butylterephthalic acid
SMILES [?]:
CC(C)(C)c1cc(ccc1C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H14O4/c1-12(2,3)9-6-7(10(13)14)4-5-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,9,6,7,10,5,14,11,2,15,16,12,13/E:(1,2,3)(13,14)(15,16)/rA:16nCCCCCCCCCCCOOCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;d11;s11;s7;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40046 |
Area: | 379.815 |
Solvation: | -2.0949 |
Coulombic: | -56.2819 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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