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Chemical ID: 5240162
Chemical ID:
5240162
Name [?]:
methyl 3-oxobenzo[d]isoxazole-2-carboxylate
SMILES [?]:
COC(=O)n1c(=O)c2ccccc2o1
InChi [?]:
InChI=1/C9H7NO4/c1-13-9(12)10-8(11)6-4-2-3-5-7(6)14-10/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,8,13,6,3,5,7,4,2,14/rA:14nCOCONCOCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.02678 |
Area: | 349.725 |
Solvation: | -2.71635 |
Coulombic: | -40.0167 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 193.156 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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