ChemDB: Chemical Search
Download
Chemical ID: 4917062
Chemical ID:
4917062
Name [?]:
4-hydroxy-1,3-bis(2-nitrophenyl)-butan-2-one
SMILES [?]:
c1ccc(c(c1)CC(=O)C(CO)c2ccccc2[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N2O6/c19-10-13(12-6-2-4-8-15(12)18(23)24)16(20)9-11-5-1-3-7-14(11)17(21)22/h1-8,13,19H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,15,2,16,6,14,3,17,7,11,5,13,10,4,18,8,22,19,12,9,23,24,20,21/E:(21,22)(23,24)/CRV:17.5,18.5/rA:24cCCCCCCCCOCCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.2467 |
Area: | 497.214 |
Solvation: | -13.677 |
Coulombic: | -48.3405 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 330.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.86 |
LogP (Chemaxon): | 3.54 |
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 |
---|