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Chemical ID: 6142377
Chemical ID:
6142377
Name [?]:
ethyl 4-(9H-purin-6-ylamino)benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)19-13-11-12(16-7-15-11)17-8-18-13/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,7,11,8,10,17,20,6,9,14,15,13,4,18,16,19,21,12,5,3/E:(3,4)(5,6)/rA:21nCCOCOCCCCCCNCCCNCNNCN/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;s16;s14d17;s15;d19;d13s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N5O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38259 |
Area: | 480.923 |
Solvation: | -2.64049 |
Coulombic: | -59.1949 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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