ChemDB: Chemical Search
Download
Chemical ID: 6942674
Chemical ID:
6942674
Name [?]:
N-(2-methyl-4-nitro-phenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N4O5/c1-12-10-14(21(24)25)5-6-15(12)19-18(23)13-4-7-16(17(11-13)22(26)27)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,12,5,6,13,21,24,3,16,2,11,4,7,14,15,9,8,20,25,17,10,26,27,18,19/E:(2,3)(8,9)(24,25)(26,27)/CRV:21.5,22.5/rA:27nCCCCCCCNCOCCCCCCN+OO-NCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s20s23;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O5 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.383799 |
Area: | 573.076 |
Solvation: | -14.7107 |
Coulombic: | -48.2037 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.42 |
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 |
---|