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Chemical ID: 6499812
Chemical ID:
6499812
Name [?]:
1-benzyl-5-[(2-hydroxyphenyl)aminomethylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=CNc2ccccc2O)Cc3ccccc3)C#N
InChi [?]:
InChI=1/C21H17N3O3/c1-14-16(11-22)20(26)24(13-15-7-3-2-4-8-15)21(27)17(14)12-23-18-9-5-6-10-19(18)25/h2-10,12,23,25H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,14,15,21,25,13,16,26,10,19,2,20,3,9,12,17,4,7,27,11,6,18,5,8/E:(3,4)(7,8)/rA:27nCCCCONCOCCNCCCCCCOCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;s19;s20;d21;s22;d23;d20s24;s3;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2797 |
Area: | 560.919 |
Solvation: | -3.74326 |
Coulombic: | -58.5561 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 359.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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