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Chemical ID: 6728159
Chemical ID:
6728159
Name [?]:
3-benzylamino-2-methyl-benzoate
SMILES [?]:
Cc1c(cccc1NCc2ccccc2)C(=O)[O-]
InChi [?]:
InChI=1/C15H15NO2/c1-11-13(15(17)18)8-5-9-14(11)16-10-12-6-3-2-4-7-12/h2-9,16H,10H2,1H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,13,12,14,5,11,15,4,6,9,2,10,3,7,16,8,17,18/E:(3,4)(6,7)(17,18)/rA:18nCCCCCCCNCCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14NO2- |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.3276 |
Area: | 439.691 |
Solvation: | -43.3199 |
Coulombic: | -13.7485 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 240.277 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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