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Chemical ID: 7974848
Chemical ID:
7974848
Name [?]:
[4-(4-benzofuran-2-ylthiazol-2-yl)phenyl]methanamine
SMILES [?]:
c1ccc2c(c1)cc(o2)c3csc(n3)c4ccc(cc4)CN
InChi [?]:
InChI=1/C18H14N2OS/c19-10-12-5-7-13(8-6-12)18-20-15(11-22-18)17-9-14-3-1-2-4-16(14)21-17/h1-9,11H,10,19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,19,16,20,7,21,11,18,15,5,10,4,8,13,22,14,9,12/E:(5,6)(7,8)/rA:22nCCCCCCCCOCCSCNCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s11;s12;s10d13;s13;s15;d16;s17;d18;d15s19;s18;s21;/rC:-.0165,1.3631,.0095;1.1703,2.0816,.0021;2.3869,1.432,-.013;2.4294,.0439,-.0208;1.2234,-.6792,-.0132;.0021,-.0041,.002;1.6095,-2.0922,-.0244;2.9642,-2.1113,-.0374;3.4392,-.8502,-.0352;3.7964,-3.3323,-.0509;5.1667,-3.2384,-.0583;5.6169,-4.9689,-.0724;3.9568,-5.6315,-.0671;3.2304,-4.5261,-.0504;3.5129,-7.0421,-.0738;2.1514,-7.3482,-.0743;1.7439,-8.6663,-.0811;2.6817,-9.6835,-.0875;4.033,-9.3867,-.0867;4.4537,-8.0727,-.0857;2.2294,-11.1209,-.0949;2.0811,-11.5805,-1.4823;
Chemical Details
Atom Count
Formula: | C18H14N2OS |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8394 |
Area: | 515.867 |
Solvation: | -2.05728 |
Coulombic: | -29.0641 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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