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Chemical ID: 4702710
Chemical ID:
4702710
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)F)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F
InChi [?]:
InChI=1/C18H14F4N2OS/c19-13-3-1-2-11(6-13)8-23-15-7-12(18(20,21)22)4-5-14(15)24-10-26-9-16(24)17(23)25/h1-7,16H,8-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,4,11,8,19,17,3,12,5,15,10,20,21,23,7,24,25,26,9,16,22,18/E:(20,21,22)/rA:26cCCCCCCFCNCCCCCCNCSCCCOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F4N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.52739 |
Area: | 496.496 |
Solvation: | -3.88501 |
Coulombic: | -47.4334 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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