Chemical ID: 6236645

c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2
Chemical ID:
6236645
Name [?]:
4-(9H-purin-6-ylamino)benzamide
SMILES [?]:
c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,18,6,3,12,7,13,11,9,16,14,17,19,10,8/E:(1,2)(3,4)/rA:19nCCCCCCCONNCCCNCNNCN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s13;s14;s12d15;s13;d17;d11s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10N6O
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.89652
Area:428.412
Solvation:-2.81377
Coulombic:-64.8426
Bond Count [?]
All:21
Single:13
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:254.248
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:0.58
LogP (Chemaxon):0.44

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