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Chemical ID: 6833953
Chemical ID:
6833953
Name [?]:
4-ethylbenzoate
SMILES [?]:
CCc1ccc(cc1)C(=O)[O-]
InChi [?]:
InChI=1/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,3,6,9,10,11/E:(3,4)(5,6)(10,11)/rA:11nCCCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9O2- |
All Atoms: | 20 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.0869 |
Area: | 315.869 |
Solvation: | -42.9837 |
Coulombic: | -1.52005 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 149.167 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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