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Chemical ID: 6844271
Chemical ID:
6844271
Name [?]:
None
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)Cn2c(=O)c3c4c(sc3nn2)CC(CC4)C)C
InChi [?]:
InChI=1/C21H24N4O2S/c1-11-5-6-15-16(9-11)28-20-18(15)21(27)25(24-23-20)10-17(26)22-19-13(3)7-12(2)8-14(19)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:27,1,8,28,25,26,7,3,23,12,24,2,6,4,17,18,10,16,5,20,14,9,21,22,13,11,15,19/E:(3,4)(7,8)(13,14)/rA:28cCCCCCCCCNCOCNCOCCCSCNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d16s19;s20;s13d21;s18;s23;s24;s17s25;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7756 |
Area: | 598.951 |
Solvation: | -3.19816 |
Coulombic: | -35.5695 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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