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Chemical ID: 6236586
Chemical ID:
6236586
Name [?]:
N-(o-tolyl)-9H-purin-6-amine
SMILES [?]:
Cc1ccccc1Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C12H11N5/c1-8-4-2-3-5-9(8)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,13,16,2,7,10,11,9,14,12,15,17,8/rA:17nCCCCCCCNCCCNCNNCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s12;s10d13;s11;d15;d9s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97213 |
Area: | 392.329 |
Solvation: | -1.8361 |
Coulombic: | -39.9275 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 225.249 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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