Chemical ID: 7974429

COc1ccc(cc1)c2c(c(on2)N)C#N
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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