ChemDB: Chemical Search
Download
Chemical ID: 7090650
Chemical ID:
7090650
Name [?]:
1-[(8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)methyl]piperidine-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(n3ccccc3n2)CN4CCC(CC4)C(=O)O
InChi [?]:
InChI=1/C20H21N3O2/c24-20(25)16-9-12-22(13-10-16)14-17-19(15-6-2-1-3-7-15)21-18-8-4-5-11-23(17)18/h1-8,11,16H,9-10,12-14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,3,5,13,19,21,10,18,22,16,4,20,8,14,7,23,15,17,9,24,25/E:(2,3)(6,7)(9,10)(12,13)(24,25)/rA:25nCCCCCCCCNCCCCCNCNCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;s17;s18;s19;s20;s17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91881 |
Area: | 525.657 |
Solvation: | -3.22262 |
Coulombic: | -43.9516 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.62 |
LogP (Chemaxon): | 0.39 |
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 |
---|