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Chemical ID: 4161637
Chemical ID:
4161637
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)NC(=O)Cn2c(=O)c3c4c(sc3nn2)CCCC4
InChi [?]:
InChI=1/C18H18N4O2S/c1-11-6-8-12(9-7-11)19-15(23)10-22-18(24)16-13-4-2-3-5-14(13)25-17(16)20-21-22/h6-9H,2-5,10H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,3,7,4,6,11,2,5,16,17,9,15,19,13,8,20,21,12,10,14,18/E:(6,7)(8,9)/rA:25nCCCCCCCNCOCNCOCCCSCNNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d15s18;s19;s12d20;s17;s22;s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4407 |
Area: | 542.764 |
Solvation: | -3.12838 |
Coulombic: | -35.6987 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 354.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.75 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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