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Chemical ID: 7324000

Chemical ID:

7324000

Name [?]:

N-[(2-fluorophenyl)methyl]-2-phenylsulfanyl-pyridine-3-carboxamide

SMILES [?]:

c1ccc(cc1)Sc2c(cccn2)C(=O)NCc3ccccc3F

InChi [?]:

InChI=1/C19H15FN2OS/c20-17-11-5-4-7-14(17)13-22-18(23)16-10-6-12-21-19(16)24-15-8-2-1-3-9-15/h1-12H,13H2,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,21,11,19,3,5,10,22,12,17,18,4,9,23,14,8,24,13,16,15,7/E:(2,3)(8,9)/rA:24nCCCCCCSCCCCCNCONCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s9;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅FN₂OS
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90089
Area:	539.554
Solvation:	-3.58795
Coulombic:	-33.6719

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	338.4
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.33
LogP (Chemaxon):	4.75

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