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Chemical ID: 4247535
Chemical ID:
4247535
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3,5-dimethyl-benzamide
SMILES [?]:
Cc1cc(cc(c1)C(=O)Nc2ccc3c(c2)OCCO3)C
InChi [?]:
InChI=1/C17H17NO3/c1-11-7-12(2)9-13(8-11)17(19)18-14-3-4-15-16(10-14)21-6-5-20-15/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,12,13,19,18,3,7,5,16,2,4,6,11,14,15,8,10,9,20,17/E:(1,2)(8,9)(11,12)/rA:21nCCCCCCCCONCCCCCCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71561 |
Area: | 478.849 |
Solvation: | -3.25561 |
Coulombic: | -38.3951 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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