Chemical ID: 5647759

Cn1cnc2c1c(=O)n(c(=O)n2C)Cc3ccc(cc3)Cl
Chemical ID:
5647759
Name [?]:
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1cnc2c1c(=O)n(c(=O)n2C)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C14H13ClN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,16,20,17,19,14,3,15,18,6,5,7,10,21,4,2,12,9,8,11/E:(3,4)(5,6)/rA:21nCNCNCCCONCONCCCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s12;s9;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13ClN4O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.63285
Area:466.732
Solvation:-2.03544
Coulombic:-49.3464
Bond Count [?]
All:23
Single:16
Double:7
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:304.731
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.84
LogP (Chemaxon):2.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue