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Chemical ID: 4702713
Chemical ID:
4702713
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F
InChi [?]:
InChI=1/C19H17F3N2OS/c1-12-2-4-13(5-3-12)9-23-16-8-14(19(20,21)22)6-7-15(16)24-11-26-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,13,14,11,8,19,17,2,5,12,15,10,20,21,23,24,25,26,9,16,22,18/E:(2,3)(4,5)(20,21,22)/rA:26cCCCCCCCCNCCCCCCNCSCCCOCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F3N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.80748 |
Area: | 513.281 |
Solvation: | -3.02455 |
Coulombic: | -44.1985 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.67 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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