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Chemical ID: 4574228
Chemical ID:
4574228
Name [?]:
3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILES [?]:
COc1ccc(cc1)C2C(O2)C(=O)[O-]
InChi [?]:
InChI=1/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,6,3,9,10,12,13,14,2,11/E:(2,3)(4,5)(11,12)/rA:14cCOCCCCCCCCOCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s9s10;s10;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9O4- |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -33.9926 |
Area: | 369.313 |
Solvation: | -43.2254 |
Coulombic: | -20.6837 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 193.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.54 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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