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Chemical ID: 7314363
Chemical ID:
7314363
Name [?]:
N-(4-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-propanamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(nnn2)SC(C)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C18H18BrN5OS/c1-11-4-9-16(12(2)10-11)24-18(21-22-23-24)26-13(3)17(25)20-15-7-5-14(19)6-8-15/h4-10,13H,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,8,16,3,22,24,21,25,4,7,2,6,15,23,20,5,17,10,26,19,11,12,13,9,18,14/E:(5,6)(7,8)/rA:26cCCCCCCCCNCNNNSCCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s10;s14;s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrN5OS |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4906 |
Area: | 593.437 |
Solvation: | -2.3453 |
Coulombic: | -28.5404 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.56 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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