Chemical ID: 5240162

COC(=O)n1c(=O)c2ccccc2o1
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue