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Chemical ID: 7497768
Chemical ID:
7497768
Name [?]:
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenoxy)-propan-1-one
SMILES [?]:
CC(C(=O)N1CCCc2c1cccc2)Oc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N2O4/c1-13(24-16-10-8-15(9-11-16)20(22)23)18(21)19-12-4-6-14-5-2-3-7-17(14)19/h2-3,5,7-11,13H,4,6,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,7,14,8,11,18,20,17,21,6,2,9,19,16,10,3,5,22,4,23,24,15/E:(8,9)(10,11)(22,23)/CRV:20.5/rA:24cCCCONCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;d10;s11;d12;d9s13;s2;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O4 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.7971 |
Area: | 520.313 |
Solvation: | -9.21072 |
Coulombic: | -35.8915 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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