Chemical ID: 4702726

c1cc(c(c(c1)Cl)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F)F
Chemical ID:
4702726
Name [?]:
None
SMILES [?]:
c1cc(c(c(c1)Cl)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F)F
InChi [?]:
InChI=1/C18H13ClF4N2OS/c19-12-2-1-3-13(20)11(12)7-24-15-6-10(18(21,22)23)4-5-14(15)25-9-27-8-16(25)17(24)26/h1-6,16H,7-9H2
InChi Info:
AuxInfo=1/0/N:1,6,2,13,14,11,8,19,17,12,4,5,3,15,10,20,21,23,7,27,24,25,26,9,16,22,18/E:(21,22,23)/rA:27cCCCCCCClCNCCCCCCNCSCCCOCFFFF/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClF4N2OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:8.09907
Area:493.427
Solvation:-4.23662
Coulombic:-46.7534
Bond Count [?]
All:30
Single:23
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:416.821
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.01
LogP (Chemaxon):5.2

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Experimental Annotations

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Descriptor Annotations

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