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Chemical ID: 7246007
Chemical ID:
7246007
Name [?]:
2-[4-(5-chloro-2-methoxy-phenyl)thiazol-2-yl]acetonitrile
SMILES [?]:
COc1ccc(cc1c2csc(n2)CC#N)Cl
InChi [?]:
InChI=1/C12H9ClN2OS/c1-16-11-3-2-8(13)6-9(11)10-7-17-12(15-10)4-5-14/h2-3,6-7H,4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,4,14,15,7,10,6,8,9,3,12,17,16,13,2,11/rA:17nCOCCCCCCCCSCNCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;s9d12;s12;s14;t15;s6;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9ClN2OS |
All Atoms: | 26 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56895 |
Area: | 450.221 |
Solvation: | -3.68657 |
Coulombic: | -14.1505 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.731 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.57 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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