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Chemical ID: 4744112
Chemical ID:
4744112
Name [?]:
4-phenylisoxazole-3,5-diol
SMILES [?]:
c1ccc(cc1)c2c(noc2O)O
InChi [?]:
InChI=1/C9H7NO3/c11-8-7(9(12)13-10-8)6-4-2-1-3-5-6/h1-5,12H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,8,11,9,13,12,10/E:(2,3)(4,5)/rA:13nCCCCCCCCNOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s11;s8;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.90458 |
Area: | 333.399 |
Solvation: | -2.43038 |
Coulombic: | -40.7074 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.157 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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