Chemical ID: 6710656

CCOc1ccc(cc1OC)C(CC(=O)[O-])[NH3+]
Chemical ID:
6710656
Name [?]:
3-azaniumyl-3-(4-ethoxy-3-methoxy-phenyl)-propanoate
SMILES [?]:
CCOc1ccc(cc1OC)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C12H17NO4/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,5,8,13,7,12,4,9,14,17,15,16,10,3/E:(14,15)/rA:17cCCOCCCCCCOCCCCOO-N+/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H17NO4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-33.3309
Area:433.476
Solvation:-44.1678
Coulombic:-11.7195
Bond Count [?]
All:17
Single:13
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:239.268
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.29
LogP (Chemaxon):-1.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue