Chemical ID: 6915750

c1cc(ccc1C[NH3+])CNCCC(=O)O
Chemical ID:
6915750
Name [?]:
[4-(2-carboxyethylaminomethyl)phenyl]methylammonium
SMILES [?]:
c1cc(ccc1C[NH3+])CNCCC(=O)O
InChi [?]:
InChI=1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,11,7,9,6,3,13,8,10,14,15/E:(1,2)(3,4)(14,15)/rA:15nCCCCCCCN+CNCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s3;s9;s10;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H17N2O2+
All Atoms:32
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:-30.8136
Area:419.421
Solvation:-41.2991
Coulombic:7.64351
Bond Count [?]
All:15
Single:11
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:209.265
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:0.2
LogP (Chemaxon):-2.66

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