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Chemical ID: 5546684
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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