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Chemical ID: 7432301

Chemical ID:

7432301

Name [?]:

N-(2-iodophenyl)-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide

SMILES [?]:

c1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccccc3I

InChi [?]:

InChI=1/C15H12IN5OS/c16-12-8-4-5-9-13(12)17-14(22)10-23-15-18-19-20-21(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,19,3,5,21,18,13,4,22,17,14,8,23,16,9,10,11,7,15,12/E:(2,3)(6,7)/rA:23nCCCCCCNCNNNSCCONCCCCCCI/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s8;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂IN₅OS
All Atoms:	35
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4711
Area:	552.298
Solvation:	-2.33637
Coulombic:	-28.4609

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	437.259
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.88
LogP (Chemaxon):	3.59

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