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Chemical ID: 5700881
Chemical ID:
5700881
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3cccnc3
InChi [?]:
InChI=1/C21H23N3O3/c1-23(2)12-7-13-24-18(16-10-6-11-22-14-16)17(20(26)21(24)27)19(25)15-8-4-3-5-9-15/h3-6,8-11,14,18,25H,7,12-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,14,13,15,24,5,12,16,23,25,4,6,27,11,22,9,8,10,18,20,26,2,7,17,19,21/E:(1,2)(4,5)(8,9)/rA:27cCN+CCCCNCCCCCCCCCO-COCOCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s7s18;d20;s8;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.8486 |
Area: | 554.939 |
Solvation: | -57.7221 |
Coulombic: | -6.63613 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.51 |
LogP (Chemaxon): | -2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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