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Chemical ID: 7258647

Chemical ID:

7258647

Name [?]:

2-methylsulfanyl-N-tetralin-1-yl-pyridine-3-carboxamide

SMILES [?]:

CSc1c(cccn1)C(=O)NC2CCCc3c2cccc3

InChi [?]:

InChI=1/C17H18N2OS/c1-21-17-14(9-5-11-18-17)16(20)19-15-10-4-7-12-6-2-3-8-13(12)15/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,20,19,14,6,21,15,18,5,13,7,16,17,4,12,9,3,8,11,10,2/rA:21cCSCCCCCNCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s4;d9;s9;s11;s12;s13;s14;s15;s12s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂OS
All Atoms:	39
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.51571
Area:	478.821
Solvation:	-2.45481
Coulombic:	-28.863

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	298.404
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.59
LogP (Chemaxon):	3.61

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