ChemDB: Chemical Search
Download
Chemical ID: 4099548
Chemical ID:
4099548
Name [?]:
ethyl 4-(2,3,5,6,9-pentazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)c2nnc3nccn3n2
InChi [?]:
InChI=1/C11H15N7O2/c1-2-20-11(19)17-7-5-16(6-8-17)10-14-13-9-12-3-4-18(9)15-10/h3-4H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,8,10,7,11,15,12,4,16,14,13,20,9,6,19,5,3/E:(5,6)(7,8)/rA:20nCCOCONCCNCCCNNCNCCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;s16;d17;s15s18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15N7O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81085 |
Area: | 462.732 |
Solvation: | -2.75745 |
Coulombic: | -54.3431 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.94 |
LogP (Chemaxon): | 0.21 |
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 |
---|