ChemDB: Chemical Search
Download
Chemical ID: 6875976
Chemical ID:
6875976
Name [?]:
(4-methoxyphenyl)carbamoylmethyl 4-methyl-3,5-dinitro-benzoate
SMILES [?]:
Cc1c(cc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N3O8/c1-10-14(19(23)24)7-11(8-15(10)20(25)26)17(22)28-9-16(21)18-12-3-5-13(27-2)6-4-12/h3-8H,9H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,25,19,23,20,22,4,6,14,2,5,18,21,3,7,15,11,17,26,8,16,12,27,28,9,10,24,13/E:(3,4)(5,6)(7,8)(14,15)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:28nCCCCCCCN+OO-COOCCONCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O8 |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.42212 |
Area: | 603.937 |
Solvation: | -16.5205 |
Coulombic: | -63.3588 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.8 |
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 |
---|