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Chemical ID: 4631361
Chemical ID:
4631361
Name [?]:
2-(m-tolyl)-4-[3-(4-nitrophenyl)prop-2-enylidene]oxazol-5-one
SMILES [?]:
Cc1cccc(c1)C2=NC(=CC=Cc3ccc(cc3)[N+](=O)[O-])C(=O)O2
InChi [?]:
InChI=1/C19H14N2O4/c1-13-4-2-6-15(12-13)18-20-17(19(22)25-18)7-3-5-14-8-10-16(11-9-14)21(23)24/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,12,3,13,5,11,15,19,16,18,7,2,14,6,17,10,8,23,9,20,24,21,22,25/E:(8,9)(10,11)(23,24)/CRV:21.5/rA:25nCCCCCCCCNCCCCCCCCCCN+OO-COO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;w10;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s10;d23;s8s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70283 |
Area: | 559.619 |
Solvation: | -7.28764 |
Coulombic: | -41.3177 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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