Chemical ID: 6167121

COC(=O)c1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)C(=O)N2
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue