Chemical ID: 6735116

COC(=O)c1cc(no1)c2ccccc2
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

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Descriptor Annotations

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