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Chemical ID: 6912973
Chemical ID:
6912973
Name [?]:
methyl 4-(4-dimethylaminophenyl)benzoate
SMILES [?]:
CN(C)c1ccc(cc1)c2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C16H17NO2/c1-17(2)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(18)19-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,19,11,15,12,14,6,8,5,9,10,7,13,4,16,2,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:19nCNCCCCCCCCCCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO2 |
All Atoms: | 36 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32483 |
Area: | 467.185 |
Solvation: | -2.3548 |
Coulombic: | -28.0219 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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