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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value