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Chemical ID: 6279776
Chemical ID:
6279776
Name [?]:
ethyl 2-[2-(2-chlorobenzoyl)imino-6-nitro-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14ClN3O5S/c1-2-27-16(23)10-21-14-8-7-11(22(25)26)9-15(14)28-18(21)20-17(24)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,23,10,9,12,6,11,19,24,8,13,4,17,15,25,16,7,26,5,18,27,28,3,14/E:(25,26)/CRV:22.5/rA:28nCCOCOCNCCCCCCSCNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s11;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClN3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.3247 |
Area: | 575.522 |
Solvation: | -9.06336 |
Coulombic: | -53.122 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.84 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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