ChemDB: Chemical Search
Download
Chemical ID: 3968031
Chemical ID:
3968031
Name [?]:
N-(3-bromophenyl)-6,7-dimethoxy-quinazolin-4-amine
SMILES [?]:
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Br
InChi [?]:
InChI=1/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,10,18,19,17,21,4,7,12,20,16,5,6,3,8,14,22,11,13,15,2,9/rA:22nCOCCCCCCOCNCNCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s5d13;s14;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrN3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49133 |
Area: | 494.759 |
Solvation: | -4.87764 |
Coulombic: | -35.6622 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.205 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.55 |
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 |
---|