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Chemical ID: 5242037
Chemical ID:
5242037
Name [?]:
2-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazole
SMILES [?]:
CCOC1=NC2CCCCC2N1
InChi [?]:
InChI=1/C9H16N2O/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h7-8H,2-6H2,1H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,8,9,7,10,6,11,4,5,12,3/E:(3,4)(5,6)(7,8)(10,11)/rA:12cCCOCNCCCCCCN/rB:s1;s2;s3;d4;s5;s6;s7;s8;s9;s6s10;s4s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H16N2O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.44648 |
Area: | 331.943 |
Solvation: | -1.85209 |
Coulombic: | -27.5264 |
Bond Count [?]
All: | 13 |
Single: | 12 |
Double: | 1 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 168.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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