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Chemical ID: 6283700
Chemical ID:
6283700
Name [?]:
N-(6-chloro-3-ethyl-benzothiazol-2-ylidene)-2-nitro-benzamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3ccccc3[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H12ClN3O3S/c1-2-19-13-8-7-10(17)9-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)20(22)23/h3-9H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,19,6,5,8,7,15,20,4,9,13,11,24,12,3,21,14,22,23,10/E:(22,23)/CRV:20.5/rA:24nCCNCCCCCCSCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.52776 |
Area: | 518.864 |
Solvation: | -8.44384 |
Coulombic: | -33.7689 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.804 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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