ChemDB: Chemical Search
Download
Chemical ID: 5711131
Chemical ID:
5711131
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C21H22FN3O3/c1-24(2)12-5-13-25-18(15-6-3-4-7-16(15)22)17(20(27)21(25)28)19(26)14-8-10-23-11-9-14/h3-4,6-11,18,26H,5,12-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,24,25,5,23,26,12,16,13,15,4,6,11,22,27,9,8,10,18,20,28,14,2,7,17,19,21/E:(1,2)(8,9)(10,11)/rA:28cCN+CCCCNCCCCCCNCCO-COCOCCCCCCF/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.7815 |
Area: | 545.184 |
Solvation: | -56.4111 |
Coulombic: | -12.169 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.68 |
LogP (Chemaxon): | -2.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|