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Chemical ID: 7029023
Chemical ID:
7029023
Name [?]:
N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-5-(3-nitrophenyl)-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H14ClN3O4S/c22-15-5-1-3-13(9-15)10-17-12-23-21(30-17)24-20(26)19-8-7-18(29-19)14-4-2-6-16(11-14)25(27)28/h1-9,11-12H,10H2,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,2,23,6,25,19,18,4,8,27,10,3,22,5,26,9,20,17,15,12,7,11,14,28,16,29,30,21,13/E:(27,28)/CRV:25.5/rA:30nCCCCCCClCCCNCSNCOCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClN3O4S |
All Atoms: | 44 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18077 |
Area: | 680.014 |
Solvation: | -8.81957 |
Coulombic: | -48.8257 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.872 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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