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Chemical ID: 4764995
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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