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Chemical ID: 6166977
Chemical ID:
6166977
Name [?]:
1,4-dimethyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-])C)C#N
InChi [?]:
InChI=1/C19H13N3O5/c1-11-15(18(23)21(2)19(24)16(11)10-20)9-14-7-8-17(27-14)12-3-5-13(6-4-12)22(25)26/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,17,21,18,20,12,13,10,26,2,16,19,11,9,3,14,7,4,27,6,22,8,5,23,24,15/E:(3,4)(5,6)(25,26)/CRV:22.5/rA:27nCCCCONCOCCCCCCOCCCCCCN+OO-CCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s6;s3;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13N3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.92377 |
Area: | 564.053 |
Solvation: | -9.17756 |
Coulombic: | -48.0259 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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