ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7121409

Chemical ID:

7121409

Name [?]:

3-cyclopentyl-1-[4-(3-pyridylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-propan-1-one

SMILES [?]:

c1cc(cnc1)C[NH+]2CCN(CC2)C(=O)CCC3CCCC3

InChi [?]:

InChI=1/C18H27N3O/c22-18(8-7-16-4-1-2-5-16)21-12-10-20(11-13-21)15-17-6-3-9-19-14-17/h3,6,9,14,16H,1-2,4-5,7-8,10-13,15H2/p+1

InChi Info:

AuxInfo=1/1/N:20,21,1,19,22,2,17,16,6,9,13,10,12,4,7,18,3,14,5,8,11,15/E:(1,2)(4,5)(10,11)(12,13)/rA:22nCCCCNCCN+CCNCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈N₃O+
All Atoms:	50
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.3463
Area:	527.699
Solvation:	-33.5388
Coulombic:	11.327

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.435
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.65
LogP (Chemaxon):	1.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value