ChemDB: Chemical Search
Download
Chemical ID: 6640821
Chemical ID:
6640821
Name [?]:
3-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCN2CCNCC2
InChi [?]:
InChI=1/C13H18N4O3/c18-13(11-2-1-3-12(10-11)17(19)20)15-6-9-16-7-4-14-5-8-16/h1-3,10,14H,4-9H2,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,19,13,16,20,14,4,3,5,10,18,12,15,7,11,8,9/E:(4,5)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCN+OO-CONCCNCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N4O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.33487 |
Area: | 491.02 |
Solvation: | -7.94064 |
Coulombic: | -46.0912 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.45 |
LogP (Chemaxon): | 0.32 |
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 |
---|