ChemDB: Chemical Search
Download
Chemical ID: 6403445
Chemical ID:
6403445
Name [?]:
2,4-dinitro-N-quinuclidin-3-ylideneamino-aniline
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN=C2CN3CCC2CC3
InChi [?]:
InChI=1/C13H15N5O4/c19-17(20)10-1-2-11(13(7-10)18(21)22)14-15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,14H,3-6,8H2
InChi Info:
AuxInfo=1/0/N:1,2,19,21,18,22,5,16,20,6,3,15,4,13,14,17,7,10,8,9,11,12/E:(3,4)(5,6)(19,20)(21,22)/CRV:17.5,18.5/rA:22nCCCCCCN+OO-N+OO-NNCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;w14;s15;s16;s17;s18;s15s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N5O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.03966 |
Area: | 485.948 |
Solvation: | -13.1884 |
Coulombic: | -33.0807 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.11 |
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 |
---|