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Chemical ID: 4362692
Chemical ID:
4362692
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)C(=O)C
InChi [?]:
InChI=1/C22H21N5O2S/c1-3-12-27-18-7-5-4-6-17(18)20-21(27)24-22(26-25-20)30-13-19(29)23-16-10-8-15(9-11-16)14(2)28/h4-11H,3,12-13H2,1-2H3,(H,23,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,8,7,9,6,24,26,23,27,3,18,28,25,22,10,5,19,11,12,14,21,13,16,15,4,29,20,17/E:(8,9)(10,11)/rA:30nCCCNCCCCCCCCNCNNSCCONCCCCCCCOC/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;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6083 |
Area: | 660.912 |
Solvation: | -3.91451 |
Coulombic: | -46.7305 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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