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Chemical ID: 7121382
Chemical ID:
7121382
Name [?]:
(3-methoxyphenyl)-(4-sec-butyl-2,3,5,6-tetrahydropyrazin-1-yl)-methanone
SMILES [?]:
CCC(C)[NH+]1CCN(CC1)C(=O)c2cccc(c2)OC
InChi [?]:
InChI=1/C16H24N2O2/c1-4-13(2)17-8-10-18(11-9-17)16(19)14-6-5-7-15(12-14)20-3/h5-7,12-13H,4,8-11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,20,2,15,14,16,6,10,7,9,18,3,13,17,11,5,8,12,19/E:(8,9)(10,11)/rA:20cCCCCN+CCNCCCOCCCCCCOC/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N2O2+ |
All Atoms: | 45 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.9897 |
Area: | 480.361 |
Solvation: | -31.9987 |
Coulombic: | 5.04721 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 277.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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