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Chemical ID: 6596542
Chemical ID:
6596542
Name [?]:
(4-methoxyphenyl)carbamoylmethyl 4-formylbenzoate
SMILES [?]:
COc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)C=O
InChi [?]:
InChI=1/C17H15NO5/c1-22-15-8-6-14(7-9-15)18-16(20)11-23-17(21)13-4-2-12(10-19)3-5-13/h2-10H,11H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,18,20,17,21,5,7,4,8,22,12,19,16,6,3,10,14,9,23,11,15,2,13/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCNCOCOCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.58739 |
Area: | 539.206 |
Solvation: | -5.89277 |
Coulombic: | -54.5558 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 313.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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