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Chemical ID: 4713969
Chemical ID:
4713969
Name [?]:
3-(2-chlorophenyl)-4-(5-ethoxyoxazol-2-yl)-5-methyl-isoxazole
SMILES [?]:
CCOc1cnc(o1)c2c(onc2c3ccccc3Cl)C
InChi [?]:
InChI=1/C15H13ClN2O3/c1-3-19-12-8-17-15(20-12)13-9(2)21-18-14(13)10-6-4-5-7-11(10)16/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,16,17,15,18,5,10,14,19,4,9,13,7,20,6,12,3,8,11/rA:21nCCOCCNCOCCONCCCCCCCClC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;d9;s10;s11;s9d12;s13;s14;d15;s16;d17;d14s18;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25422 |
Area: | 482.452 |
Solvation: | -2.80709 |
Coulombic: | -28.1893 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.728 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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