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Chemical ID: 4628195
Chemical ID:
4628195
Name [?]:
methyl 3-(p-tolyl)isoxazole-5-carboxylate
SMILES [?]:
Cc1ccc(cc1)c2cc(on2)C(=O)OC
InChi [?]:
InChI=1/C12H11NO3/c1-8-3-5-9(6-4-8)10-7-11(16-13-10)12(14)15-2/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,3,7,4,6,9,2,5,8,10,13,12,14,15,11/E:(3,4)(5,6)/rA:16nCCCCCCCCCCONCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46247 |
Area: | 405.773 |
Solvation: | -2.68186 |
Coulombic: | -25.6583 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 217.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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