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Chemical ID: 7120649
Chemical ID:
7120649
Name [?]:
8-[(2-ethyl-6-methyl-1H-pyridin-3-yl)oxymethyl]-3,7,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
SMILES [?]:
CCc1c(ccc([nH+]1)C)OCc2[nH]c3cnccc3n2
InChi [?]:
InChI=1/C15H16N4O/c1-3-11-14(5-4-10(2)17-11)20-9-15-18-12-6-7-16-8-13(12)19-15/h4-8H,3,9H2,1-2H3,(H,18,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,9,2,6,5,18,17,15,11,7,3,19,14,4,12,16,8,20,13,10/rA:20nCCCCCCCN+COCCNCCNCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s4;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N4O+ |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9109 |
Area: | 471.201 |
Solvation: | -32.6909 |
Coulombic: | -22.0899 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 269.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.33 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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