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Chemical ID: 5170636
Chemical ID:
5170636
Name [?]:
3-[(3-methoxyphenyl)methyl-methyl-amino]propanoic acid
SMILES [?]:
CN(CCC(=O)O)Cc1cccc(c1)OC
InChi [?]:
InChI=1/C12H17NO3/c1-13(7-6-12(14)15)9-10-4-3-5-11(8-10)16-2/h3-5,8H,6-7,9H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,11,10,12,4,3,14,8,9,13,5,2,6,7,15/E:(14,15)/rA:16cCNCCCOOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s2;s8;s9;d10;s11;d12;d9s13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.0618 |
Area: | 423.619 |
Solvation: | -3.52868 |
Coulombic: | -38.5006 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.23 |
LogP (Chemaxon): | -1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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