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Chemical ID: 5671538
Chemical ID:
5671538
Name [?]:
[4,5-dioxo-1-(1H-pyridin-3-ylmethyl)-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-pyridyl)methanolate
SMILES [?]:
c1cc(c[nH+]c1)CN2C(C(=C(c3ccncc3)[O-])C(=O)C2=O)c4cccnc4
InChi [?]:
InChI=1/C21H16N4O3/c26-19(15-5-9-22-10-6-15)17-18(16-4-2-8-24-12-16)25(21(28)20(17)27)13-14-3-1-7-23-11-14/h1-12,18,26H,13H2
InChi Info:
AuxInfo=1/1/N:1,25,2,24,13,17,6,26,14,16,4,28,7,3,12,23,10,9,11,19,21,15,5,27,8,18,20,22/E:(5,6)(9,10)/rA:28cCCCCN+CCNCCCCCCNCCO-COCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s11;s10;d19;s8s19;d21;s9;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.3438 |
Area: | 511.912 |
Solvation: | -56.1416 |
Coulombic: | -34.4415 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.51 |
LogP (Chemaxon): | -1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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