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Chemical ID: 4211414
Chemical ID:
4211414
Name [?]:
methyl 4-[(4-chlorophenyl)carbamoylmethoxy]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)OCC(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C16H14ClNO4/c1-21-16(20)11-2-8-14(9-3-11)22-10-15(19)18-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,6,10,18,20,17,21,7,9,12,5,19,16,8,13,3,22,15,14,4,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCOCOCCCCCCOCCONCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14ClNO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51095 |
Area: | 537.157 |
Solvation: | -4.91798 |
Coulombic: | -48.1248 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 319.739 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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