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Chemical ID: 6236645
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
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Experimental Annotations
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Descriptor Annotations
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