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Chemical ID: 5618986
Chemical ID:
5618986
Name [?]:
2-(4-ethylpiperazin-1-yl)benzooxazole
SMILES [?]:
CCN1CCN(CC1)c2nc3ccccc3o2
InChi [?]:
InChI=1/C13H17N3O/c1-2-15-7-9-16(10-8-15)13-14-11-5-3-4-6-12(11)17-13/h3-6H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,14,12,15,4,8,5,7,11,16,9,10,3,6,17/E:(7,8)(9,10)/rA:17nCCNCCNCCCNCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s10;s11;d12;s13;d14;d11s15;s9s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N3O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21191 |
Area: | 408.108 |
Solvation: | -1.99079 |
Coulombic: | -28.2542 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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