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Chemical ID: 7134509
Chemical ID:
7134509
Name [?]:
5-phenylisoxazole-3-carboxylate
SMILES [?]:
c1ccc(cc1)c2cc(no2)C(=O)[O-]
InChi [?]:
InChI=1/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,4,9,7,12,10,13,14,11/E:(2,3)(4,5)(12,13)/rA:14nCCCCCCCCCNOCOO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6NO3- |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.4042 |
Area: | 357.579 |
Solvation: | -43.3437 |
Coulombic: | -8.58811 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 188.16 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.75 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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