ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5863172

Chemical ID:

5863172

Name [?]:

N-[2-(1-ethylpropylamino)ethyl]pyridine-3-carboxamide

SMILES [?]:

CCC(CC)NCCNC(=O)c1cccnc1

InChi [?]:

InChI=1/C13H21N3O/c1-3-12(4-2)15-8-9-16-13(17)11-6-5-7-14-10-11/h5-7,10,12,15H,3-4,8-9H2,1-2H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,14,13,15,7,8,17,12,3,10,16,6,9,11/E:(1,2)(3,4)/rA:17nCCCCCNCCNCOCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁N₃O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.10655
Area:	459.818
Solvation:	-2.3889
Coulombic:	-35.6094

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	235.325
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.39
LogP (Chemaxon):	0.94

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