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Chemical ID: 3964905
Chemical ID:
3964905
Name [?]:
2-amino-3-(4-hydroxy-3-methoxy-phenyl)-propanoic acid
SMILES [?]:
COc1cc(ccc1O)CC(C(=O)O)N
InChi [?]:
InChI=1/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,6,7,10,4,5,11,8,3,12,15,9,13,14,2/E:(13,14)/rA:15cCOCCCCCCOCCCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;d12;s12;s11;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13NO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.14347 |
Area: | 389.218 |
Solvation: | -4.58699 |
Coulombic: | -62.0767 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 211.215 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | -1.87 |
LogP (Chemaxon): | -1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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