ChemDB: Chemical Search
Download
Chemical ID: 6573873
Chemical ID:
6573873
Name [?]:
(4-nitrophenyl)methyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(ccc1COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N3O6/c15-12-6-3-10(7-13(12)17(21)22)14(18)23-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8,15H2
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,13,16,7,6,11,3,14,15,9,20,21,17,10,22,23,18,19,8/E:(1,2)(4,5)(19,20)(21,22)/CRV:16.5,17.5/rA:23nCCCCCCCOCOCCCCCCN+OO-NN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.048989 |
Area: | 524.959 |
Solvation: | -13.075 |
Coulombic: | -60.1394 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.254 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.14 |
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 |
---|