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Chemical ID: 6336097
Chemical ID:
6336097
Name [?]:
4-methoxycarbonylbenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C(=O)[O-]
InChi [?]:
InChI=1/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,8,5,11,3,12,13,4,2/E:(2,3)(4,5)(10,11)/rA:13nCOCOCCCCCCCOO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7O4- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.2799 |
Area: | 348.223 |
Solvation: | -42.9854 |
Coulombic: | -21.3264 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 179.149 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.09 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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