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Chemical ID: 4472351
Chemical ID:
4472351
Name [?]:
1-allyloxy-4-oxido-3-(p-tolyl)quinoxalin-2-one
SMILES [?]:
Cc1ccc(cc1)c2c(=O)n(c3ccccc3[n+]2[O-])OCC=C
InChi [?]:
InChI=1/C18H16N2O3/c1-3-12-23-20-16-7-5-4-6-15(16)19(22)17(18(20)21)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,15,14,16,13,3,7,4,6,21,2,5,17,12,8,9,18,11,10,19,20/E:(8,9)(10,11)/CRV:19.5/rA:23nCCCCCCCCCONCCCCCCN+O-OCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;d8s17;s18;s11;s20;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.00153 |
Area: | 501.736 |
Solvation: | -8.54187 |
Coulombic: | -38.7704 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.86 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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