Chemical ID: 5210954

c1ccc2c(c1)c(=O)n(o2)c3c4c([nH]cn4)ncn3
Chemical ID:
5210954
Name [?]:
2-(9H-purin-6-yl)benzo[d]isoxazol-3-one
SMILES [?]:
c1ccc2c(c1)c(=O)n(o2)c3c4c([nH]cn4)ncn3
InChi [?]:
InChI=1/C12H7N5O2/c18-12-7-3-1-2-4-8(7)19-17(12)11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,18,5,4,12,13,11,7,16,14,17,19,9,8,10/rA:19nCCCCCCCONOCCCNCNNCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;s9;s11;d12;s13;s14;s12d15;s13;d17;d11s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H7N5O2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.23437
Area:406.715
Solvation:-2.93351
Coulombic:-45.2874
Bond Count [?]
All:22
Single:14
Double:8
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:253.216
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.05
LogP (Chemaxon):1.55

Name Annotations

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Descriptor Annotations

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