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Chemical ID: 6277664
Chemical ID:
6277664
Name [?]:
methyl 2-[6-chloro-2-(2-chlorobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3Cl)Cl
InChi [?]:
InChI=1/C17H12Cl2N2O3S/c1-24-15(22)9-21-13-7-6-10(18)8-14(13)25-17(21)20-16(23)11-4-2-3-5-12(11)19/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,9,8,11,5,10,18,23,7,12,3,16,14,25,24,15,6,4,17,2,13/rA:25nCOCOCNCCCCCCSCNCOCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9183 |
Area: | 537.264 |
Solvation: | -3.5133 |
Coulombic: | -43.2615 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.79 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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