Chemical ID: 4628195

Cc1ccc(cc1)c2cc(on2)C(=O)OC
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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