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Chemical ID: 6869530
Chemical ID:
6869530
Name [?]:
phenylcarbamoylmethyl 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C16H15NO4/c1-20-14-9-7-12(8-10-14)16(19)21-11-15(18)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,5,7,4,8,12,6,16,3,13,9,15,14,10,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCCOOCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO4 |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9217 |
Area: | 498.01 |
Solvation: | -4.52856 |
Coulombic: | -48.3719 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 285.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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