ChemDB: Chemical Search
Download
Chemical ID: 4203623
Chemical ID:
4203623
Name [?]:
3-nitro-N-(3-phenylpropyl)benzamide
SMILES [?]:
c1ccc(cc1)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H16N2O3/c19-16(14-9-4-10-15(12-14)18(20)21)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,8,3,5,7,14,16,9,18,4,13,17,11,10,19,12,20,21/E:(2,3)(6,7)(20,21)/CRV:18.5/rA:21nCCCCCCCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.05739 |
Area: | 513.653 |
Solvation: | -7.78394 |
Coulombic: | -34.8401 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 284.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.32 |
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 |
---|