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Chemical ID: 7974429
Chemical ID:
7974429
Name [?]:
5-amino-3-(4-methoxyphenyl)-isoxazole-4-carbonitrile
SMILES [?]:
COc1ccc(cc1)c2c(c(on2)N)C#N
InChi [?]:
InChI=1/C11H9N3O2/c1-15-8-4-2-7(3-5-8)10-9(6-12)11(13)16-14-10/h2-5H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,15,6,3,10,9,11,16,14,13,2,12/E:(2,3)(4,5)/rA:16nCOCCCCCCCCCONNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s10;t15;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2928,-.4143,.0122;-2.3168,.5237,.0212;-3.632,.1104,.0311;-3.9335,-1.251,.032;-2.9031,-2.1904,.0229;-1.5899,-1.7709,.0077;-5.3467,-1.6987,.0431;-5.9149,-2.8885,-.622;-7.2671,-2.813,-.2773;-7.3957,-1.7145,.4791;-6.3568,-1.1268,.6495;-8.2619,-3.6865,-.6405;-5.2478,-3.8724,-1.4204;-4.7186,-4.653,-2.0537;
Chemical Details
Atom Count
Formula: | C11H9N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.58973 |
Area: | 394.706 |
Solvation: | -3.27792 |
Coulombic: | -31.8124 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 215.208 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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