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Chemical ID: 4980118
Chemical ID:
4980118
Name [?]:
3-(2-ethoxy-5-sec-butyl-phenyl)isoxazol-5-amine
SMILES [?]:
CCC(C)c1ccc(c(c1)c2cc(on2)N)OCC
InChi [?]:
InChI=1/C15H20N2O2/c1-4-10(3)11-6-7-14(18-5-2)12(8-11)13-9-15(16)19-17-13/h6-10H,4-5,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,4,2,18,6,7,10,12,3,5,9,11,8,13,16,15,17,14/rA:19cCCCCCCCCCCCCCONNOCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d11s14;s13;s8;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.9471 |
Area: | 470.361 |
Solvation: | -3.81193 |
Coulombic: | -28.6978 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.332 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.59 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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