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Chemical ID: 3880616
Chemical ID:
3880616
Name [?]:
N-(3,4-dimethoxyphenyl)-2-(4-hydroxypyrimidin-2-yl)sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1OC)NC(=O)CSc2nccc(n2)O
InChi [?]:
InChI=1/C14H15N3O4S/c1-20-10-4-3-9(7-11(10)21-2)16-13(19)8-22-14-15-6-5-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,19,18,7,14,6,3,8,20,12,16,17,11,21,22,13,2,9,15/rA:22nCOCCCCCCOCNCOCSCNCCCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.97172 |
Area: | 525.297 |
Solvation: | -7.16071 |
Coulombic: | -60.1144 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 321.353 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.92 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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