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Chemical ID: 7965944
Chemical ID:
7965944
Name [?]:
5-methyl-3-(1-phenylpyrazol-4-yl)-benzo[d]isoxazole
SMILES [?]:
Cc1ccc2c(c1)c(no2)c3cnn(c3)c4ccccc4
InChi [?]:
InChI=1/C17H13N3O/c1-12-7-8-16-15(9-12)17(19-21-16)13-10-18-20(11-13)14-5-3-2-4-6-14/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,3,4,7,12,15,2,11,16,6,5,8,13,9,14,10/E:(3,4)(5,6)/rA:21nCCCCCCCCNOCCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s8;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0056,-.6862,-1.2062;.0242,-2.0639,-1.2332;.0396,-2.7781,-.0407;.0359,-2.0836,1.1784;.0226,-.6889,1.1848;.054,-3.105,2.2387;.0666,-4.2715,1.6504;.0581,-4.0953,.2482;.058,-2.8564,3.6998;.6949,-1.7866,4.3618;.4706,-1.9106,5.6429;-.3112,-3.0533,5.8504;-.5597,-3.6186,4.6505;-.7619,-3.5262,7.0904;-1.5291,-4.6816,7.1572;-1.9718,-5.1451,8.3806;-1.6517,-4.4598,9.5382;-.8878,-3.3088,9.4749;-.4374,-2.8435,8.255;
Chemical Details
Atom Count
Formula: | C8H17NO |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8934 |
Area: | 470.827 |
Solvation: | -2.87729 |
Coulombic: | -10.1541 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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