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Chemical ID: 4717875
Chemical ID:
4717875
Name [?]:
4-[(2-chlorothiazol-5-yl)methoxy]-3-methoxy-benzaldehyde
SMILES [?]:
COc1cc(ccc1OCc2cnc(s2)Cl)C=O
InChi [?]:
InChI=1/C12H10ClNO3S/c1-16-11-4-8(6-15)2-3-10(11)17-7-9-5-14-12(13)18-9/h2-6H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,4,12,17,10,5,11,8,3,14,16,13,18,2,9,15/rA:18nCOCCCCCCOCCCNCSClCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s14;s5;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10ClNO3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95812 |
Area: | 476.548 |
Solvation: | -5.95557 |
Coulombic: | -27.1383 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 283.731 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.44 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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