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Chemical ID: 7370689

Chemical ID:

7370689

Name [?]:

2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dimethylpropyl)pyridine-3-carboxamide

SMILES [?]:

CCC(C)(C)NC(=O)c1cccnc1Sc2cc(ccc2C)C

InChi [?]:

InChI=1/C19H24N2OS/c1-6-19(4,5)21-17(22)15-8-7-11-20-18(15)23-16-12-13(2)9-10-14(16)3/h7-12H,6H2,1-5H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,23,22,4,5,2,11,10,19,20,12,17,18,21,9,16,7,14,3,13,6,8,15/E:(4,5)/rA:23nCCCCCNCOCCCCNCSCCCCCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₂OS
All Atoms:	47
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0154
Area:	534.07
Solvation:	-2.33631
Coulombic:	-28.8986

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	328.473
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.78
LogP (Chemaxon):	5.08

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