Chemical ID: 5399089

COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)I
Chemical ID:
5399089
Name [?]:
N-(4-iodophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C16H14IN5O2S/c1-24-14-8-6-13(7-9-14)22-16(19-20-21-22)25-10-15(23)18-12-4-2-11(17)3-5-12/h2-9H,10H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,21,23,20,24,5,7,4,8,15,22,19,6,3,16,10,25,18,11,12,13,9,17,2,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCOCCCCCCNCNNNSCCONCCCCCCI/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14IN5O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.0139
Area:597.73
Solvation:-3.92936
Coulombic:-33.8345
Bond Count [?]
All:27
Single:18
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:467.285
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.79
LogP (Chemaxon):3.99

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Descriptor Annotations

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