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Chemical ID: 6285267
Chemical ID:
6285267
Name [?]:
2-chloro-N-(4-chloro-3-ethyl-benzothiazol-2-ylidene)-5-nitro-benzamide
SMILES [?]:
CCn1c2c(cccc2Cl)sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H11Cl2N3O3S/c1-2-20-14-12(18)4-3-5-13(14)25-16(20)19-15(22)10-8-9(21(23)24)6-7-11(10)17/h3-8H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,6,19,20,17,18,16,21,9,5,4,14,12,22,10,13,3,23,15,24,25,11/E:(23,24)/CRV:21.5/rA:25nCCNCCCCCCClSCNCOCCCCCCClN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s5;s3s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s18;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11Cl2N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.71326 |
Area: | 533.554 |
Solvation: | -7.62558 |
Coulombic: | -34.9587 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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