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Chemical ID: 7122224
Chemical ID:
7122224
Name [?]:
(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-(1-methylcyclohexyl)-methanone
SMILES [?]:
CC[NH+]1CCN(CC1)C(=O)C2(CCCCC2)C
InChi [?]:
InChI=1/C14H26N2O/c1-3-15-9-11-16(12-10-15)13(17)14(2)7-5-4-6-8-14/h3-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,2,14,13,15,12,16,4,8,5,7,9,11,3,6,10/E:(5,6)(7,8)(9,10)(11,12)/rA:17nCCN+CCNCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H27N2O+ |
All Atoms: | 44 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.533 |
Area: | 408.756 |
Solvation: | -31.7519 |
Coulombic: | 13.1715 |
Bond Count [?]
All: | 18 |
Single: | 17 |
Double: | 1 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 239.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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