ChemDB: Chemical Search
Download
Chemical ID: 5570549
Chemical ID:
5570549
Name [?]:
2,3-bis(3-nitrophenyl)prop-2-enoic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=C(c2cccc(c2)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C15H10N2O6/c18-15(19)14(11-4-2-6-13(9-11)17(22)23)8-10-3-1-5-12(7-10)16(20)21/h1-9H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,14,2,13,6,15,4,10,17,3,12,5,16,11,21,7,18,22,23,8,9,19,20/E:(18,19)(20,21)(22,23)/CRV:16.5,17.5/rA:23nCCCCCCN+OO-CCCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s11;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10N2O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.777569 |
Area: | 498.191 |
Solvation: | -13.2323 |
Coulombic: | -51.6799 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 314.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.56 |
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 |
---|