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Chemical ID: 6236595
Chemical ID:
6236595
Name [?]:
methyl 4-(9H-purin-6-ylamino)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,6,10,7,9,16,19,5,8,13,14,12,3,17,15,18,20,11,4,2/E:(2,3)(4,5)/rA:20nCOCOCCCCCCNCCCNCNNCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;s15;s13d16;s14;d18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53569 |
Area: | 451.525 |
Solvation: | -2.75243 |
Coulombic: | -58.8857 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 269.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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