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Chemical ID: 5193845
Chemical ID:
5193845
Name [?]:
5-(benzyloxymethyl)pyrimidine-2,4-diol
SMILES [?]:
c1ccc(cc1)COCc2cnc(nc2O)O
InChi [?]:
InChI=1/C12H12N2O3/c15-11-10(6-13-12(16)14-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,7,9,4,10,15,13,12,14,16,17,8/E:(2,3)(4,5)/rA:17nCCCCCCCOCCCNCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.65244 |
Area: | 425.388 |
Solvation: | -3.98225 |
Coulombic: | -54.698 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.235 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.79 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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