ChemDB: Chemical Search
Download
Chemical ID: 5367060
Chemical ID:
5367060
Name [?]:
diisopropylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
CC(C)N(C(C)C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
InChi [?]:
InChI=1/C15H21N3O5/c1-9(2)17(10(3)4)14(19)8-23-15(20)11-5-6-12(16)13(7-11)18(21)22/h5-7,9-10H,8,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,15,16,19,10,2,5,14,17,18,8,12,23,4,20,9,13,21,22,11/E:(1,2,3,4)(9,10)(21,22)/CRV:18.5/rA:23nCCCNCCCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s2;s4;s5;s5;s4;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21N3O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.19296 |
Area: | 534.626 |
Solvation: | -8.17269 |
Coulombic: | -64.3192 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 323.344 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.1 |
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 |
---|