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Chemical ID: 6278195
Chemical ID:
6278195
Name [?]:
methyl 2-[6-methylsulfonyl-2-(3-nitrobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)[N+](=O)[O-])S(=O)(=O)C
InChi [?]:
InChI=1/C18H15N3O7S2/c1-28-16(22)10-20-14-7-6-13(30(2,26)27)9-15(14)29-18(20)19-17(23)11-4-3-5-12(8-11)21(24)25/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,20,19,21,9,8,23,11,5,18,22,10,7,12,3,16,14,15,6,24,4,17,25,26,28,29,2,13,27/E:(24,25)(26,27)/CRV:21.5,30.6/rA:30nCOCOCNCCCCCCSCNCOCCCCCCN+OO-SOOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s10;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O7S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.3142 |
Area: | 626.548 |
Solvation: | -11.3495 |
Coulombic: | -53.3327 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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