ChemDB: Chemical Search
Download
Chemical ID: 4716315
Chemical ID:
4716315
Name [?]:
N-benzyl-3-nitro-pyridin-2-amine
SMILES [?]:
c1ccc(cc1)CNc2c(cccn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,11,13,7,4,10,9,14,8,15,16,17/E:(2,3)(5,6)(16,17)/CRV:15.5/rA:17nCCCCCCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s10;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.7164 |
Area: | 411.279 |
Solvation: | -6.56559 |
Coulombic: | -32.5127 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.39 |
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 |
---|