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Chemical ID: 5365119
Chemical ID:
5365119
Name [?]:
N-(2-chloro-4-fluoro-phenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
c1cc(ccc1n2c(nnn2)SCC(=O)Nc3ccc(cc3Cl)F)Cl
InChi [?]:
InChI=1/C15H10Cl2FN5OS/c16-9-1-4-11(5-2-9)23-15(20-21-22-23)25-8-14(24)19-13-6-3-10(18)7-12(13)17/h1-7H,8H2,(H,19,24)
InChi Info:
AuxInfo=1/1/N:2,4,19,1,5,18,21,13,3,20,6,22,17,14,8,25,23,24,16,9,10,11,7,15,12/E:(1,2)(4,5)/rA:25nCCCCCCNCNNNSCCONCCCCCCClFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s8;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10Cl2FN5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3881 |
Area: | 584.203 |
Solvation: | -3.21702 |
Coulombic: | -31.2461 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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