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Chemical ID: 5871122
Chemical ID:
5871122
Name [?]:
3-phenylisoxazole-5-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2cc(on2)C(=O)O
InChi [?]:
InChI=1/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,4,7,9,12,11,13,14,10/E:(2,3)(4,5)(12,13)/rA:14nCCCCCCCCCONCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7NO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.39927 |
Area: | 359.641 |
Solvation: | -2.59176 |
Coulombic: | -33.5372 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.168 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.23 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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