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Chemical ID: 6734879
Chemical ID:
6734879
Name [?]:
2-(m-tolyl)-4-(1H-pyridin-5-ylmethylene)oxazol-5-one
SMILES [?]:
Cc1cccc(c1)C2=NC(=Cc3ccc[nH+]c3)C(=O)O2
InChi [?]:
InChI=1/C16H12N2O2/c1-11-4-2-6-13(8-11)15-18-14(16(19)20-15)9-12-5-3-7-17-10-12/h2-10H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,14,3,13,5,15,7,11,17,2,12,6,10,8,18,16,9,19,20/rA:20nCCCCCCCCNCCCCCCN+CCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;w10;s11;s12;d13;s14;d15;d12s16;s10;d18;s8s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N2O2+ |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.8364 |
Area: | 452.381 |
Solvation: | -35.146 |
Coulombic: | -17.8879 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.287 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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