ChemDB: Chemical Search
Download
Chemical ID: 7440735
Chemical ID:
7440735
Name [?]:
2-(5-phenyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-dien-3-yl)phenol
SMILES [?]:
c1ccc(cc1)C2CC(Nc3n2ncn3)c4ccccc4O
InChi [?]:
InChI=1/C17H16N4O/c22-16-9-5-4-8-13(16)14-10-15(12-6-2-1-3-7-12)21-17(20-14)18-11-19-21/h1-9,11,14-15,22H,10H2,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,8,14,4,16,9,7,21,11,15,13,10,12,22/E:(2,3)(6,7)/rA:22cCCCCCCCCCNCNNCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s12;d13;d11s14;s9;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.90886 |
Area: | 473.989 |
Solvation: | -2.94087 |
Coulombic: | -42.0485 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.335 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.28 |
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 |
---|