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Chemical ID: 6166979
Chemical ID:
6166979
Name [?]:
5-[[5-(2-methoxy-4-nitro-phenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2ccc(o2)c3ccc(cc3OC)[N+](=O)[O-])C)C#N
InChi [?]:
InChI=1/C20H15N3O6/c1-11-15(19(24)22(2)20(25)16(11)10-21)9-13-5-7-17(29-13)14-6-4-12(23(26)27)8-18(14)28-3/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,23,18,12,17,13,20,10,28,2,19,11,16,9,3,14,21,7,4,29,6,24,8,5,25,26,22,15/E:(26,27)/CRV:23.5/rA:29nCCCCONCOCCCCCCOCCCCCCOCN+OO-CCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s21;s22;s19;d24;s24;s6;s3;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.26319 |
Area: | 596.399 |
Solvation: | -10.6468 |
Coulombic: | -53.1802 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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