ChemDB: Chemical Search
Download
Chemical ID: 7156050
Chemical ID:
7156050
Name [?]:
1-(2-methyl-1-piperidyl)-3-(4-nitropyrazol-1-yl)-propan-1-one
SMILES [?]:
CC1CCCCN1C(=O)CCn2cc(cn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O3/c1-10-4-2-3-6-15(10)12(17)5-7-14-9-11(8-13-14)16(18)19/h8-10H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,10,6,11,15,13,2,14,8,16,12,7,17,9,18,19/E:(18,19)/CRV:16.5/rA:19cCCCCCCNCOCCNCCCNN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;s11;s12;d13;s14;s12d15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.04151 |
Area: | 459.465 |
Solvation: | -7.44513 |
Coulombic: | -32.0047 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.49 |
LogP (Chemaxon): | 0.76 |
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 |
---|