Chemical ID: 4781756

c1ccc(c(c1)N)SCc2cccc(c2F)Cl
Chemical ID:
4781756
Name [?]:
2-[(3-chloro-2-fluoro-phenyl)methylsulfanyl]aniline
SMILES [?]:
c1ccc(c(c1)N)SCc2cccc(c2F)Cl
InChi [?]:
InChI=1/C13H11ClFNS/c14-10-5-3-4-9(13(10)15)8-17-12-7-2-1-6-11(12)16/h1-7H,8,16H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,13,6,3,9,10,14,5,4,15,17,16,7,8/rA:17nCCCCCCNSCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11ClFNS
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.80576
Area:440.793
Solvation:-2.21407
Coulombic:-23.7511
Bond Count [?]
All:18
Single:12
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:267.75
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:4.17
LogP (Chemaxon):4.25

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Descriptor Annotations

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