ChemDB: Chemical Search
Download
Chemical ID: 5743115
Chemical ID:
5743115
Name [?]:
methyl 4-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-3-nitro-benzoate
SMILES [?]:
C[NH+]1CCN(CC1)c2ccc(cc2N(=O)=O)C(=O)OC
InChi [?]:
InChI=1/C13H17N3O4/c1-14-5-7-15(8-6-14)11-4-3-10(13(17)20-2)9-12(11)16(18)19/h3-4,9H,5-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,10,9,3,7,4,6,12,11,8,13,17,2,5,14,18,15,16,19/E:(5,6)(7,8)(18,19)/CRV:16.5/rA:20nCN+CCNCCCCCCCCNOOCOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;d14;s11;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N3O4+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.6203 |
Area: | 462.308 |
Solvation: | -38.178 |
Coulombic: | -6.69252 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.61 |
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 |
---|