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3-amino-3-(2,4,5-trimethoxyphenyl)propanoic acid

3-amino-3-(2,4,5-trimethoxyphenyl)propanoic acid

CAS: 682804-47-3

Formula: C12H17NO5

SMILES: COC1=CC(OC)=C(C=C1OC)C(N)CC(O)=O

IUPAC: 3-amino-3-(2,4,5-trimethoxyphenyl)propanoic acid

InChI: InChI=1/C12H17NO5/c1-16-9-6-11(18-3)10(17-2)4-7(9)8(13)5-12(14)15/h4,6,8H,5,13H2,1-3H3,(H,14,15)

Composition: C (56.46%), H (6.71%), N (5.49%), O (31.34%)

Molar Mass: 255.27

Atom Count: 35

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 255.110672651
Formal Charge 0
FSP3 0.42
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey AUJVVPZODMCTHH-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.38
Topological Polar Surface Area 91.01
Polarizability 25.5
Ring Count 1
Rotatable Bond Count 6

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