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Chemical ID: 5390678
Chemical ID:
5390678
Name [?]:
(3-acetylphenyl)carbamoylmethyl 2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxylate
SMILES [?]:
CC(=O)c1cccc(c1)NC(=O)COC(=O)c2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C19H17NO6/c1-12(21)13-3-2-4-15(9-13)20-18(22)11-26-19(23)14-5-6-16-17(10-14)25-8-7-24-16/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,18,19,25,24,9,22,13,2,4,17,8,20,21,11,15,10,3,12,16,26,23,14/rA:26nCCOCCCCCCNCOCOCOCCCCCCOCCO/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10254 |
Area: | 573.947 |
Solvation: | -6.24614 |
Coulombic: | -62.8722 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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