Chemical ID: 4764995

c1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4cccc(c4)Br
Chemical ID:
4764995
Name [?]:
1-benzyl-3-(3-bromophenyl)-7H-purine-2,6-dione
SMILES [?]:
c1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C18H13BrN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,3,5,22,20,24,7,14,4,23,19,11,12,9,17,25,15,13,8,16,10,18/E:(2,3)(5,6)/rA:25nCCCCCCCNCOCCNCNNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;d11;s12;d13;s11s14;s12;s8s16;d17;s16;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrN4O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.7196
Area:523.662
Solvation:-2.37194
Coulombic:-54.3269
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:397.226
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.28
LogP (Chemaxon):4.14

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