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Chemical ID: 6735116
Chemical ID:
6735116
Name [?]:
methyl 3-phenylisoxazole-5-carboxylate
SMILES [?]:
COC(=O)c1cc(no1)c2ccccc2
InChi [?]:
InChI=1/C11H9NO3/c1-14-11(13)10-7-9(12-15-10)8-5-3-2-4-6-8/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,6,10,7,5,3,8,4,2,9/E:(3,4)(5,6)/rA:15nCOCOCCCNOCCCCCC/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO3 |
All Atoms: | 24 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9483 |
Area: | 385.507 |
Solvation: | -2.68936 |
Coulombic: | -25.908 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 203.194 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.55 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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