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Chemical ID: 6636772
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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