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Chemical ID: 4926629
Chemical ID:
4926629
Name [?]:
[2-amino-3-(4-hydroxyphenyl)-propanoyl]oxonium
SMILES [?]:
c1cc(ccc1CC(C(=O)[OH2+])N)O
InChi [?]:
InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,12,13,10,11/E:(1,2)(3,4)(12,13)/rA:13cCCCCCCCCCOO+NO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12NO3+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.7672 |
Area: | 352.562 |
Solvation: | -44.5813 |
Coulombic: | -62.3416 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 182.197 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -1.78 |
LogP (Chemaxon): | -1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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