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Chemical ID: 6693958
Chemical ID:
6693958
Name [?]:
2-amino-3-(4-hydroxy-3-nitro-phenyl)-propanoic acid
SMILES [?]:
c1cc(c(cc1CC(C(=O)O)N)N(=O)=O)O
InChi [?]:
InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,7,5,6,8,4,3,9,12,13,16,10,11,14,15/E:(13,14)(15,16)/CRV:11.5/rA:16cCCCCCCCCCOONNOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s4;d13;d13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O5 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 0.60182 |
Area: | 396.334 |
Solvation: | -9.30653 |
Coulombic: | -65.5313 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 226.186 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -1.25 |
LogP (Chemaxon): | -1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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