ChemDB: Chemical Search
Download
Chemical ID: 4149515
Chemical ID:
4149515
Name [?]:
N-benzyl-6-(4-nitro-1,3-dioxo-isoindolin-2-yl)-hexanamide
SMILES [?]:
c1ccc(cc1)CNC(=O)CCCCCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H21N3O5/c25-18(22-14-15-8-3-1-4-9-15)12-5-2-6-13-23-20(26)16-10-7-11-17(24(28)29)19(16)21(23)27/h1,3-4,7-11H,2,5-6,12-14H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,13,2,6,12,14,21,3,5,20,22,11,15,7,4,19,23,9,24,17,25,8,16,27,10,18,26,28,29/E:(3,4)(8,9)(28,29)/CRV:24.5/rA:29nCCCCCCCNCOCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s16s24;d25;s23;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.26667 |
Area: | 648.712 |
Solvation: | -10.9511 |
Coulombic: | -54.8919 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.51 |
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 |
---|