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Chemical ID: 5802526
Chemical ID:
5802526
Name [?]:
None
SMILES [?]:
CC(C)n1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4cccc(c4)C(=O)C
InChi [?]:
InChI=1/C22H21N5O2S/c1-13(2)27-18-10-5-4-9-17(18)20-21(27)24-22(26-25-20)30-12-19(29)23-16-8-6-7-15(11-16)14(3)28/h4-11,13H,12H2,1-3H3,(H,23,29)
InChi Info:
AuxInfo=1/1/N:1,3,30,8,7,24,25,23,9,6,27,18,2,28,26,22,10,5,19,11,12,14,21,13,16,15,4,29,20,17/E:(1,2)/rA:30nCCCNCCCCCCCCNCNNSCCONCCCCCCCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1252 |
Area: | 653.602 |
Solvation: | -4.21487 |
Coulombic: | -46.1704 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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