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Chemical ID: 5425332
Chemical ID:
5425332
Name [?]:
None
SMILES [?]:
Cc1ccccc1n2c(=O)c3ccccc3n4c2nnc4SCc5ccccc5
InChi [?]:
InChI=1/C23H18N4OS/c1-16-9-5-7-13-19(16)26-21(28)18-12-6-8-14-20(18)27-22(26)24-25-23(27)29-15-17-10-3-2-4-11-17/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,4,13,5,14,3,25,29,12,6,15,23,2,24,11,7,16,9,18,21,19,20,8,17,10,22/E:(3,4)(10,11)/rA:29nCCCCCCCNCOCCCCCCNCNNCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s8s17;d18;s19;s17d20;s21;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9207 |
Area: | 599.755 |
Solvation: | -2.07319 |
Coulombic: | -33.9765 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.49 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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