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Chemical ID: 7166015
Chemical ID:
7166015
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4cc(nn4C)C(F)(F)F)C
InChi [?]:
InChI=1/C16H13F3N6O2S/c1-4-27-15(26)11-7(2)10-13-21-12(23-25(13)6-20-14(10)28-11)8-5-9(16(17,18)19)22-24(8)3/h5-6H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,23,2,19,14,7,18,20,8,6,11,9,16,4,24,25,26,27,15,10,21,12,22,13,5,3,17/E:(17,18,19)/rA:28nCCOCOCCCCNCNNCNCSCCCNNCCFFFC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;d18;s19;d20;s18s21;s22;s20;s24;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F3N6O2S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1331 |
Area: | 584.06 |
Solvation: | -3.46837 |
Coulombic: | -60.9928 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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