ChemDB: Chemical Search
Download
Chemical ID: 5607119
Chemical ID:
5607119
Name [?]:
2-[(4-hydroxy-6-propyl-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILES [?]:
CCCc1cc(nc(n1)SCc2ccccc2C#N)O
InChi [?]:
InChI=1/C15H15N3OS/c1-2-5-13-8-14(19)18-15(17-13)20-10-12-7-4-3-6-11(12)9-16/h3-4,6-8H,2,5,10H2,1H3,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,3,16,13,5,18,11,17,12,4,6,8,19,9,7,20,10/rA:20nCCCCCCNCNSCCCCCCCCNO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;t18;s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0572 |
Area: | 505.881 |
Solvation: | -2.58986 |
Coulombic: | -33.2588 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.19 |
LogP (Chemaxon): | 4.34 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|