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Chemical ID: 6284164
Chemical ID:
6284164
Name [?]:
N-(3-ethylbenzothiazol-2-ylidene)-3-(3-nitrophenyl)-prop-2-enamide
SMILES [?]:
CCn1c2ccccc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O3S/c1-2-20-15-8-3-4-9-16(15)25-18(20)19-17(22)11-10-13-6-5-7-14(12-13)21(23)24/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,19,18,20,5,8,16,15,22,17,21,4,9,13,11,12,3,23,14,24,25,10/E:(23,24)/CRV:21.5/rA:25nCCNCCCCCCSCNCOCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26482 |
Area: | 529.987 |
Solvation: | -6.98486 |
Coulombic: | -37.5601 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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