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Chemical ID: 6730438

Chemical ID:

6730438

Name [?]:

ethyl 4-(5-propyl-1H-pyridin-2-yl)benzoate

SMILES [?]:

CCCc1ccc([nH+]c1)c2ccc(cc2)C(=O)OCC

InChi [?]:

InChI=1/C17H19NO2/c1-3-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20-4-2/h6-12H,3-5H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,20,2,19,3,5,11,15,12,14,6,9,4,10,13,7,16,8,17,18/E:(7,8)(9,10)/rA:20nCCCCCCCN+CCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀NO₂₊
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.8323
Area:	500.152
Solvation:	-32.3361
Coulombic:	-14.5329

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	270.346
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.42
LogP (Chemaxon):	3.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value