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Chemical ID: 6045666
Chemical ID:
6045666
Name [?]:
2-amino-3-benzyloxy-butanedioic acid
SMILES [?]:
c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
InChi [?]:
InChI=1/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,4,10,9,11,15,14,12,13,16,17,8/E:(2,3)(4,5)(13,14)(15,16)/rA:17cCCCCCCCOCCCOONCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s10;s9;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.68977 |
Area: | 420.997 |
Solvation: | -4.83517 |
Coulombic: | -74.6377 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 239.225 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | -2.24 |
LogP (Chemaxon): | -2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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