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Chemical ID: 3990124
Chemical ID:
3990124
Name [?]:
4-[(3-methoxyphenyl)carbamoylmethoxy]benzoic acid
SMILES [?]:
COc1cccc(c1)NC(=O)COc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C16H15NO5/c1-21-14-4-2-3-12(9-14)17-15(18)10-22-13-7-5-11(6-8-13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,16,18,15,19,8,12,17,7,14,3,10,20,9,11,21,22,2,13/E:(5,6)(7,8)(19,20)/rA:22nCOCCCCCCNCOCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76243 |
Area: | 513.027 |
Solvation: | -6.06325 |
Coulombic: | -62.1786 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 301.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.2 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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