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Chemical ID: 6283108
Chemical ID:
6283108
Name [?]:
3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-prop-2-enamide
SMILES [?]:
c1ccc(cc1)c2nnc(o2)NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12N4O4/c22-15(11-8-12-6-9-14(10-7-12)21(23)24)18-17-20-19-16(25-17)13-4-2-1-3-5-13/h1-11H,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,22,16,19,21,15,17,4,20,13,7,10,12,8,9,23,14,24,25,11/E:(2,3)(4,5)(6,7)(9,10)(23,24)/CRV:21.5/rA:25nCCCCCCCNNCONCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.76901 |
Area: | 542.256 |
Solvation: | -7.78739 |
Coulombic: | -49.9184 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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