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Chemical ID: 5696094
Chemical ID:
5696094
Name [?]:
(4-chlorophenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Cl)[O-])C(=O)C1=O)c3cccnc3
InChi [?]:
InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,25,5,24,12,16,13,15,26,4,6,28,11,23,14,9,8,10,19,21,17,27,2,7,18,20,22/E:(1,2)(6,7)(8,9)/rA:28cCN+CCCCNCCCCCCCCCClO-COCOCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3822 |
Area: | 575.658 |
Solvation: | -56.7736 |
Coulombic: | -7.77044 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.871 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.14 |
LogP (Chemaxon): | -2.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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