Chemical ID: 5671538

c1cc(c[nH+]c1)CN2C(C(=C(c3ccncc3)[O-])C(=O)C2=O)c4cccnc4
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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