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Chemical ID: 7969449
Chemical ID:
7969449
Name [?]:
2-isothiocyanato-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)C(=O)CN=C=S
InChi [?]:
InChI=1/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-11-7-14/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,11,13,6,3,9,12,10,2,14/E:(2,3)(4,5)/rA:14nCOCCCCCCCOCNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;d13;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6459,-.3813,-1.1309;1.1356,.5844,-2.0039;1.7874,.2085,-3.1502;1.9598,-1.1505,-3.4411;1.4649,-2.1188,-2.5587;.8191,-1.7322,-1.4126;2.6568,-1.5588,-4.6676;3.0843,-.7184,-5.4306;2.8409,-3.0219,-4.9781;3.56,-3.1652,-6.2464;4.6588,-3.7605,-6.278;6.0243,-4.5003,-6.3174;
Chemical Details
Atom Count
Formula: | C7H7N4O2- |
All Atoms: | 23 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03521 |
Area: | 398.569 |
Solvation: | -3.92901 |
Coulombic: | -18.2067 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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