ChemDB: Chemical Search
Download
Chemical ID: 7006840
Chemical ID:
7006840
Name [?]:
2-(4-isopropylamino-3,5-dinitro-benzoyl)aminoacetic acid
SMILES [?]:
CC(C)Nc1c(cc(cc1[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H14N4O7/c1-6(2)14-11-8(15(20)21)3-7(4-9(11)16(22)23)12(19)13-5-10(17)18/h3-4,6,14H,5H2,1-2H3,(H,13,19)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,7,9,17,2,8,6,10,18,5,14,16,4,21,11,19,20,15,22,23,12,13/E:(1,2)(3,4)(8,9)(15,16)(17,18)(20,21,22,23)/CRV:15.5,16.5/rA:23nCCCNCCCCCCN+OO-CONCCOON+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;d14;s14;s16;s17;d18;s18;s6;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N4O7 |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.1578 |
Area: | 502.711 |
Solvation: | -15.7256 |
Coulombic: | -74.6926 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 326.262 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.37 |
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 |
---|