ChemDB: Chemical Search
Download
Chemical ID: 7221675
Chemical ID:
7221675
Name [?]:
None
SMILES [?]:
CCC(c1nc2c3ccccc3ncn2n1)n4cc(cn4)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13N7O2/c1-2-13(20-8-10(7-17-20)22(23)24)14-18-15-11-5-3-4-6-12(11)16-9-21(15)19-14/h3-9,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,10,8,11,20,18,14,19,7,12,3,4,6,13,21,5,16,17,15,22,23,24/E:(23,24)/CRV:22.5/rA:24cCCCCNCCCCCCCNCNNNCCCNN+OO-/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s6s14;d4s15;s3;s17;d18;s19;s17d20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N7O2 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.88996 |
Area: | 515.77 |
Solvation: | -7.00428 |
Coulombic: | -35.8471 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 3.42 |
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 |
---|