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Chemical ID: 7976462
Chemical ID:
7976462
Name [?]:
5-bromo-2-[(2-fluorophenyl)methoxy]benzenecarbothioamide
SMILES [?]:
c1ccc(c(c1)COc2ccc(cc2C(=S)N)Br)F
InChi [?]:
InChI=1/C14H11BrFNOS/c15-10-5-6-13(11(7-10)14(17)19)18-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H2,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,10,13,7,5,12,14,4,9,15,18,19,17,8,16/rA:19nCCCCCCCOCCCCCCCSNBrF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;s4;/rC:-.0167,1.378,.0096;1.1706,2.0866,.0021;2.3773,1.4137,-.0131;2.3974,.0291,-.0207;1.208,-.6793,-.0132;.0021,-.0041,.002;1.2281,-2.1862,-.022;-.1126,-2.6805,-.0117;-.0313,-4.035,-.0203;1.2073,-4.6581,-.0302;1.2892,-6.0365,-.0389;.1372,-6.8073,-.0383;-1.1028,-6.2045,-.029;-1.1992,-4.8103,-.0133;-2.521,-4.1591,-.0028;-2.6334,-2.4509,.0164;-3.6414,-4.9081,-.0082;.2667,-8.6938,-.0509;3.5766,-.6299,-.036;
Chemical Details
Atom Count
Formula: | C14H11BrFNOS |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.98831 |
Area: | 455.145 |
Solvation: | -2.39032 |
Coulombic: | -30.9902 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.212 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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