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Chemical ID: 7438650
Chemical ID:
7438650
Name [?]:
2-methoxy-3-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-quinoline
SMILES [?]:
COc1c(cc2ccccc2n1)c3nc(on3)c4ccc(cc4)N(=O)=O
InChi [?]:
InChI=1/C18H12N4O4/c1-25-18-14(10-12-4-2-3-5-15(12)19-18)16-20-17(26-21-16)11-6-8-13(9-7-11)22(23)24/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,19,23,20,22,5,18,6,21,4,11,13,15,3,12,14,17,24,25,26,2,16/E:(6,7)(8,9)(23,24)/CRV:22.5/rA:26nCOCCCCCCCCCNCNCONCCCCCCNOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s4;s13;d14;s15;d13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.82169 |
Area: | 547.141 |
Solvation: | -7.85683 |
Coulombic: | -39.4142 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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