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Chemical ID: 4785346
Chemical ID:
4785346
Name [?]:
methyl 5-methyl-4-(1H-pyrazol-3-yl)isoxazole-3-carboxylate
SMILES [?]:
Cc1c(c(no1)C(=O)OC)c2cc[nH]n2
InChi [?]:
InChI=1/C9H9N3O3/c1-5-7(6-3-4-10-11-6)8(12-15-5)9(13)14-2/h3-4H,1-2H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,10,12,13,2,11,3,4,7,14,15,5,8,9,6/rA:15nCCCCNOCOOCCCCNN/rB:s1;d2;s3;d4;s2s5;s4;d7;s7;s9;s3;s11;d12;s13;d11s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.55072 |
Area: | 372.001 |
Solvation: | -3.74931 |
Coulombic: | -31.3248 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.186 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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