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Chemical ID: 7973883
Chemical ID:
7973883
Name [?]:
2-[(4-phenylphenoxy)methyl]-4,5,6,7-tetrahydrobenzothiazol-7-amine
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)OCc3nc4c(s3)[C@H](CCC4)N
InChi [?]:
InChI=1/C20H20N2OS/c21-17-7-4-8-18-20(17)24-19(22-18)13-23-16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13,21H2/t17-/m0/s1
InChi Info:
AuxInfo=1/0/N:1,2,6,22,3,5,21,23,8,12,9,11,14,4,7,10,20,17,15,18,24,16,13,19/E:(2,3)(5,6)(9,10)(11,12)/it:im/rA:24cCCCCCCCCCCCCOCCNCCSCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s20;/rC:-.0167,1.379,.0096;1.1686,2.092,.0021;2.3774,1.4261,-.013;2.4023,.0328,-.0207;1.2051,-.6804,-.0131;.0021,-.0041,.002;3.6985,-.6887,-.0375;4.8953,.0258,-.0397;6.0987,-.6476,-.0549;6.1189,-2.0357,-.0683;4.9285,-2.75,-.0661;3.722,-2.0822,-.0452;7.3061,-2.6964,-.0841;7.0016,-4.0925,-.095;8.2827,-4.8859,-.1129;8.9884,-5.3345,.8972;10.1094,-6.0277,.7311;10.4876,-6.247,-.557;9.2009,-5.4482,-1.478;11.6882,-6.9832,-1.0452;12.6555,-7.1621,.1361;11.866,-7.6705,1.3457;10.9532,-6.5657,1.8807;12.3436,-6.2117,-2.1098;
Chemical Details
Atom Count
Formula: | C20H20N2OS |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.781 |
Area: | 553.743 |
Solvation: | -3.06257 |
Coulombic: | -27.9443 |
Bond Count [?]
All: | 47 |
Single: | 39 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.452 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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