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Chemical ID: 4216799
Chemical ID:
4216799
Name [?]:
5-chloro-3-phenyl-benzo[c]isoxazole
SMILES [?]:
c1ccc(cc1)c2c3cc(ccc3no2)Cl
InChi [?]:
InChI=1/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,12,9,4,10,8,13,7,16,14,15/E:(2,3)(4,5)/rA:16nCCCCCCCCCCCCCNOCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;d11;s8s12;d13;s7s14;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8ClNO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15952 |
Area: | 397.387 |
Solvation: | -1.77516 |
Coulombic: | -7.08988 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 229.661 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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