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Chemical ID: 4247469
Chemical ID:
4247469
Name [?]:
5-benzothiazol-2-yl-2-methoxy-phenol
SMILES [?]:
COc1ccc(cc1O)c2nc3ccccc3s2
InChi [?]:
InChI=1/C14H11NO2S/c1-17-12-7-6-9(8-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2-8,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,5,4,7,6,12,8,3,17,10,11,9,2,18/rA:18nCOCCCCCCOCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;s12;d13;s14;d15;d12s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11NO2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37387 |
Area: | 433.98 |
Solvation: | -3.47562 |
Coulombic: | -30.9325 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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