Chemical ID: 5546684

CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4cccc(c4)C
Chemical ID:
5546684
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4cccc(c4)C
InChi [?]:
InChI=1/C21H21N5OS/c1-3-11-26-17-10-5-4-9-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-15-8-6-7-14(2)12-15/h4-10,12H,3,11,13H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,28,2,8,7,24,25,23,9,6,3,27,18,26,22,10,5,19,11,12,14,21,13,16,15,4,20,17/rA:28nCCCNCCCCCCCCNCNNSCCONCCCCCCC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N5OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.7795
Area:625.297
Solvation:-2.8529
Coulombic:-40.08
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:391.491
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.54
LogP (Chemaxon):4.83

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