ChemDB: Chemical Search
Download
Chemical ID: 5696151
Chemical ID:
5696151
Name [?]:
[2-(3-bromophenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)Br)[O-]
InChi [?]:
InChI=1/C24H19BrN2O3/c1-15-7-9-17(10-8-15)22(28)20-21(18-5-2-6-19(25)12-18)27(24(30)23(20)29)14-16-4-3-11-26-13-16/h2-13,21,28H,14H2,1H3
InChi Info:
AuxInfo=1/1/N:1,25,19,18,24,26,3,7,4,6,20,28,22,16,2,17,5,23,27,9,10,8,14,12,29,21,11,30,15,13/E:(7,8)(9,10)/rA:30cCCCCCCCCCCNCOCOCCCCCN+CCCCCCCBrO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.112 |
Area: | 553.837 |
Solvation: | -56.9579 |
Coulombic: | -26.1414 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 463.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.04 |
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 |
---|