Chemical ID: 5811418

CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Br
Chemical ID:
5811418
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrN5OS/c1-2-11-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-12-17(27)22-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,24,26,23,27,3,18,25,22,10,5,19,11,12,14,28,21,13,16,15,4,20,17/E:(7,8)(9,10)/rA:28nCCCNCCCCCCCCNCNNSCCONCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrN5OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.0745
Area:634.011
Solvation:-2.77574
Coulombic:-40.0638
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:456.36
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.9
LogP (Chemaxon):5.15

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