ChemDB: Chemical Search
Download
Chemical ID: 3918427
Chemical ID:
3918427
Name [?]:
8-(4-chlorophenyl)-4-methyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H20ClN3/c1-12-9-10-22-15(11-12)20-16(17(22)21-18(2,3)4)13-5-7-14(19)8-6-13/h5-11,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,17,21,18,20,3,4,7,2,16,19,6,9,10,12,22,8,11,5/E:(2,3,4)(5,6)(7,8)/rA:22nCCCCNCCNCCNCCCCCCCCCCCl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClN3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8824 |
Area: | 493.191 |
Solvation: | -1.44738 |
Coulombic: | -25.9814 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.824 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.76 |
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 |
---|