Chemical ID: 6693958

c1cc(c(cc1CC(C(=O)O)N)N(=O)=O)O
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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Descriptor Annotations

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