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Chemical ID: 6852165
Chemical ID:
6852165
Name [?]:
1-[4-(3-butoxy-2-hydroxy-propyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanone
SMILES [?]:
CCCCOCC(C[NH+]1CCN(CC1)C(=O)C)O
InChi [?]:
InChI=1/C13H26N2O3/c1-3-4-9-18-11-13(17)10-14-5-7-15(8-6-14)12(2)16/h13,17H,3-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,2,3,10,14,11,13,4,8,6,15,7,9,12,16,18,5/E:(5,6)(7,8)/rA:18cCCCCOCCCN+CCNCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H27N2O3+ |
All Atoms: | 45 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.9773 |
Area: | 491.41 |
Solvation: | -35.2626 |
Coulombic: | -7.23891 |
Bond Count [?]
All: | 18 |
Single: | 17 |
Double: | 1 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 259.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -0.02 |
LogP (Chemaxon): | -0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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