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Chemical ID: 3841855
Chemical ID:
3841855
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C19H17N5O2S/c1-11-3-8-15-14(9-11)17-18(21-15)22-19(24-23-17)27-10-16(25)20-12-4-6-13(26-2)7-5-12/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,27,3,21,25,22,24,4,7,16,2,20,23,6,5,17,8,9,12,19,10,11,14,13,18,26,15/E:(4,5)(6,7)/rA:27nCCCCCCCCCNNCNNSCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5s9;d9;s11;d12;d8s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8025 |
Area: | 594.378 |
Solvation: | -4.05692 |
Coulombic: | -50.285 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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