Chemical ID: 4085837

c1cc2c(cc1C=CC(=O)Nc3ccc4c(c3)OCO4)OCO2
Chemical ID:
4085837
Name [?]:
N,3-dibenzo[1,3]dioxol-5-ylprop-2-enamide
SMILES [?]:
c1cc2c(cc1C=CC(=O)Nc3ccc4c(c3)OCO4)OCO2
InChi [?]:
InChI=1/C17H13NO5/c19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13/h1-8H,9-10H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,7,13,2,14,8,5,17,22,19,6,12,3,15,4,16,9,11,10,23,20,21,18/rA:23nCCCCCCCCCONCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s4;s21;s3s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.14955
Area:486.685
Solvation:-5.01757
Coulombic:-53.3221
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:311.289
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.78
LogP (Chemaxon):3.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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