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Chemical ID: 7456280
Chemical ID:
7456280
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)-methylene]-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cc(c1)N(=O)=O)C2C(=C(c3cccc(c3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C21H19N3O9/c25-8-10-33-9-7-22-18(13-3-1-5-15(11-13)23(29)30)17(20(27)21(22)28)19(26)14-4-2-6-16(12-14)24(31)32/h1-6,11-12,18,25-26H,7-10H2
InChi Info:
AuxInfo=1/0/N:1,15,2,14,6,16,28,32,29,31,4,18,3,13,5,17,11,10,12,23,25,27,7,19,33,22,24,26,8,9,20,21,30/E:(29,30)(31,32)/CRV:23.5,24.5/rA:33cCCCCCCNOOCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;d19;d19;s12;s11;d23;s23;d25;s10s25;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O9 |
All Atoms: | 52 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.97395 |
Area: | 627.254 |
Solvation: | -17.6553 |
Coulombic: | -89.2654 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 457.39 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.07 |
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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