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Chemical ID: 7968712
Chemical ID:
7968712
Name [?]:
5-(p-tolyl)isoxazole-3-carbaldehyde
SMILES [?]:
Cc1ccc(cc1)c2cc(no2)C=O
InChi [?]:
InChI=1/C11H9NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,9,13,2,5,10,8,11,14,12/E:(2,3)(4,5)/rA:14nCCCCCCCCCCNOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s10;d13;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6862,-1.2017;.0244,-2.0656,-1.2162;.0401,-2.7729,-.0132;.0368,-2.0788,1.1975;.0229,-.6992,1.1981;.0597,-4.2514,-.0214;.0708,-5.0759,1.0686;.0871,-6.3808,.5065;.0843,-6.2199,-.7961;.0641,-5.0508,-1.1025;.1042,-7.6628,1.2416;.1171,-8.7072,.6343;
Chemical Details
Atom Count
Formula: | C18H12O |
All Atoms: | 23 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.13744 |
Area: | 364.955 |
Solvation: | -3.98642 |
Coulombic: | -11.0146 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 187.195 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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