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Chemical ID: 3853734
Chemical ID:
3853734
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccccc4C(=O)N
InChi [?]:
InChI=1/C19H16N6O3S/c1-28-10-6-7-14-12(8-10)16-18(22-14)23-19(25-24-16)29-9-15(26)21-13-5-3-2-4-11(13)17(20)27/h2-8H,9H2,1H3,(H2,20,27)(H,21,26)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,4,5,8,17,3,26,7,21,6,18,9,27,10,13,29,20,11,12,15,14,19,28,2,16/rA:29nCOCCCCCCCCNNCNNSCCONCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d10;s12;d13;d9s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N6O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.731 |
Area: | 619.405 |
Solvation: | -4.75415 |
Coulombic: | -75.7449 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.435 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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