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Chemical ID: 3870526
Chemical ID:
3870526
Name [?]:
None
SMILES [?]:
Cc1cccc(c1NC(=O)CSc2nnc3n2c4c(cc(cc4c(c3)C)C)C)C
InChi [?]:
InChI=1/C23H24N4OS/c1-13-9-17(5)22-18(10-13)16(4)11-19-25-26-23(27(19)22)29-12-20(28)24-21-14(2)7-6-8-15(21)3/h6-11H,12H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:27,1,29,26,28,4,3,5,20,22,25,11,21,2,6,24,19,23,16,9,7,18,13,8,15,14,17,10,12/E:(2,3)(7,8)(14,15)/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s23;s16d24;s24;s21;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.411 |
Area: | 614.621 |
Solvation: | -2.95456 |
Coulombic: | -32.8574 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.82 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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