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Chemical ID: 5657159
Chemical ID:
5657159
Name [?]:
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-pyridyl)methanolate
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(c3ccncc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C24H21N3O5/c1-31-18-6-5-17(12-19(18)32-2)21-20(22(28)16-7-10-25-11-8-16)23(29)24(30)27(21)14-15-4-3-9-26-13-15/h3-13,21,28H,14H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,10,29,28,5,4,15,19,30,16,18,7,32,26,27,14,6,3,8,12,11,13,21,23,17,31,25,20,22,24,2,9/E:(7,8)(10,11)/rA:32cCOCCCCCCOCCCCCCCNCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -46.0993 |
Area: | 617.795 |
Solvation: | -61.5442 |
Coulombic: | -41.3622 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.441 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.32 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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