Chemical ID: 6636772

c1ccc2c(c1)n(c(=O)s2)CC(=O)OC(C(Cl)(Cl)Cl)NC=O
Chemical ID:
6636772
Name [?]:
(2,2,2-trichloro-1-formamido-ethyl) 2-(2-oxobenzothiazol-3-yl)acetate
SMILES [?]:
c1ccc2c(c1)n(c(=O)s2)CC(=O)OC(C(Cl)(Cl)Cl)NC=O
InChi [?]:
InChI=1/C12H9Cl3N2O4S/c13-12(14,15)10(16-6-18)21-9(19)5-17-7-3-1-2-4-8(7)22-11(17)20/h1-4,6,10H,5H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,21,5,4,12,15,8,16,17,18,19,20,7,22,13,9,14,10/E:(13,14,15)/rA:22cCCCCCCNCOSCCOOCCClClClNCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s7;s11;d12;s12;s14;s15;s16;s16;s16;s15;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9Cl3N2O4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.07024
Area:534.67
Solvation:-4.2965
Coulombic:-59.0572
Bond Count [?]
All:23
Single:17
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:383.635
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.34
LogP (Chemaxon):3.3

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