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Chemical ID: 7217518
Chemical ID:
7217518
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4ccc(c(c4)OC)OC(F)F
InChi [?]:
InChI=1/C18H14F2N4O4S/c1-8-12-15-22-14(9-4-5-10(28-18(19)20)11(6-9)26-2)23-24(15)7-21-16(12)29-13(8)17(25)27-3/h4-7,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,17,19,20,23,9,2,18,21,22,3,13,6,4,11,14,27,28,29,10,5,7,8,15,24,16,26,12/E:(19,20)/rA:29nCCCCNCNNCNCSCCOOCCCCCCCOCOCFF/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F2N4O4S |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06053 |
Area: | 587.234 |
Solvation: | -5.62033 |
Coulombic: | -63.6662 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.52 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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