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Chemical ID: 6760932
Chemical ID:
6760932
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(p-tolyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(cc3)[N+](=O)[O-])O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C22H22N2O7/c1-14-2-4-15(5-3-14)19-18(20(26)16-6-8-17(9-7-16)24(29)30)21(27)22(28)23(19)10-12-31-13-11-25/h2-9,19,25-26H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,12,16,13,15,26,30,27,29,2,5,11,14,9,8,10,21,23,25,17,31,20,22,24,18,19,28/E:(2,3)(4,5)(6,7)(8,9)(29,30)/CRV:24.5/rA:31cCCCCCCCCCCCCCCCCN+OO-OCOCONCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s10;s9;d21;s21;d23;s8s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O7 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.10592 |
Area: | 623.475 |
Solvation: | -11.4809 |
Coulombic: | -79.9031 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.419 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.86 |
LogP (Chemaxon): | 1.59 |
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.
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