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Chemical ID: 7124057
Chemical ID:
7124057
Name [?]:
3-[3-methoxy-4-(phenylcarbamoylmethoxy)phenyl]prop-2-enoate
SMILES [?]:
COc1cc(ccc1OCC(=O)Nc2ccccc2)C=CC(=O)[O-]
InChi [?]:
InChI=1/C18H17NO5/c1-23-16-11-13(8-10-18(21)22)7-9-15(16)24-12-17(20)19-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,6,20,7,21,4,10,5,14,8,3,11,22,13,12,23,24,2,9/E:(3,4)(5,6)(21,22)/rA:24nCOCCCCCCOCCONCCCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s5;w20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16NO5- |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.2286 |
Area: | 558.939 |
Solvation: | -47.2021 |
Coulombic: | -36.6161 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 326.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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