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Chemical ID: 7217041
Chemical ID:
7217041
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)c5ccn(n5)C(F)F)C1
InChi [?]:
InChI=1/C19H20F2N6S/c1-19(2,3)10-4-5-11-13(8-10)28-17-14(11)16-23-15(25-27(16)9-22-17)12-6-7-26(24-12)18(20)21/h6-7,9-10,18H,4-5,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,6,7,21,22,28,18,5,8,20,9,12,15,13,11,25,2,26,27,19,14,24,16,23,17,10/E:(1,2,3)(20,21)/rA:28cCCCCCCCCCSCCCNCNNCNCCCNNCFFC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s14;d15;s13s16;s17;s11d18;s15;s20;d21;s22;d20s23;s23;s25;s25;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20F2N6S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8372 |
Area: | 582.005 |
Solvation: | -3.71294 |
Coulombic: | -34.7607 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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