ChemDB: Chemical Search
Download
Chemical ID: 6412491
Chemical ID:
6412491
Name [?]:
1-(4-nitrobenzoyl)-N-[(4-nitrophenyl)methyleneamino]pyrrolidine-2-carboxamide
SMILES [?]:
c1cc(ccc1C=NNC(=O)C2CCCN2C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C19H17N5O6/c25-18(21-20-12-13-3-7-15(8-4-13)23(27)28)17-2-1-11-22(17)19(26)14-5-9-16(10-6-14)24(29)30/h3-10,12,17H,1-2,11H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:14,13,1,5,20,24,2,4,21,23,15,7,6,19,3,22,12,10,17,8,9,16,28,25,11,18,29,30,26,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)(29,30)/CRV:23.5,24.5/rA:30cCCCCCCCNNCOCCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N5O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -0.479713 |
Area: | 623.598 |
Solvation: | -16.0697 |
Coulombic: | -57.6309 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 3.45 |
LogP (Chemaxon): | 2.84 |
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 |
---|