ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6658222

Chemical ID:

6658222

Name [?]:

2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-acetonitrile

SMILES [?]:

COc1ccc(cc1)C(C#N)N2CCCC2

InChi [?]:

InChI=1/C13H16N2O/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15/h4-7,13H,2-3,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,5,7,4,8,13,16,10,6,3,9,11,12,2/E:(2,3)(4,5)(6,7)(8,9)/rA:16cCOCCCCCCCCNNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;t10;s9;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.11748
Area:	405.139
Solvation:	-3.01101
Coulombic:	-16.6925

Bond Count [?]

All:	17
Single:	13
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	216.279
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.55
LogP (Chemaxon):	2.08

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