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Chemical ID: 7215231
Chemical ID:
7215231
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)Cn4c(cc(n4)C(F)F)C)C
InChi [?]:
InChI=1/C17H16F2N6O2S/c1-4-27-17(26)13-9(3)12-15-21-11(23-25(15)7-20-16(12)28-13)6-24-8(2)5-10(22-24)14(18)19/h5,7,14H,4,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,2,21,18,14,20,7,22,11,8,6,24,9,16,4,25,26,15,10,23,12,19,13,5,3,17/E:(18,19)/rA:28nCCOCOCCCCNCNNCNCSCNCCCNCFFCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;s19;d20;s21;s19d22;s22;s24;s24;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F2N6O2S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59058 |
Area: | 590.732 |
Solvation: | -5.17771 |
Coulombic: | -49.7215 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.77 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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