Chemical ID: 5201165

c1cc2c(cc1CCC(C(=O)O)N)OCO2
Chemical ID:
5201165
Name [?]:
2-amino-4-benzo[1,3]dioxol-5-yl-butanoic acid
SMILES [?]:
c1cc2c(cc1CCC(C(=O)O)N)OCO2
InChi [?]:
InChI=1/C11H13NO4/c12-8(11(13)14)3-1-7-2-4-9-10(5-7)16-6-15-9/h2,4-5,8H,1,3,6,12H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:7,1,8,2,5,15,6,9,3,4,10,13,11,12,16,14/E:(13,14)/rA:16cCCCCCCCCCCOONOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s9;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13NO4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:6.3355
Area:406.828
Solvation:-3.83521
Coulombic:-55.3434
Bond Count [?]
All:17
Single:13
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:223.225
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:-1.26
LogP (Chemaxon):-1.06

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