ChemDB: Chemical Search
Download
Chemical ID: 6167121
Chemical ID:
6167121
Name [?]:
2-chloro-5-[5-[[1-(4-methoxycarbonylphenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]-benzoic acid
SMILES [?]:
COC(=O)c1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)C(=O)N2
InChi [?]:
InChI=1/C23H15ClN2O7/c1-32-23(31)12-2-5-14(6-3-12)26-21(28)17(20(27)25-26)11-15-7-9-19(33-15)13-4-8-18(24)16(10-13)22(29)30/h2-11H,1H3,(H,25,27)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,6,10,22,7,9,17,23,18,26,15,5,21,8,16,25,14,24,19,31,12,27,3,30,33,11,32,13,28,29,4,2,20/E:(2,3)(5,6)(29,30)/rA:33nCOCOCCCCCCNCOCCCCCCOCCCCCCCOOClCON/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s14;d31;s11s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15ClN2O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.536 |
Area: | 641.55 |
Solvation: | -5.50278 |
Coulombic: | -85.924 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.827 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.48 |
LogP (Chemaxon): | 2.49 |
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 |
---|