Chemical ID: 6917479

C(CC(=O)NC(CC#N)C(=O)O)C(C(=O)O)N
Chemical ID:
6917479
Name [?]:
2-amino-5-(1-carboxy-2-cyano-ethyl)amino-5-oxo-pentanoic acid
SMILES [?]:
C(CC(=O)NC(CC#N)C(=O)O)C(C(=O)O)N
InChi [?]:
InChI=1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,7,8,13,6,3,14,10,9,17,5,4,15,16,11,12/E:(14,15)(16,17)/rA:17cCCCONCCCNCOOCCOON/rB:s1;s2;d3;s3;s5;s6;s7;t8;s6;d10;s10;s1;s13;d14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13N3O5
All Atoms:30
Heavy Atoms:17
Chiral Atoms:2
ZAP Information [?]
Total:6.25195
Area:452.99
Solvation:-5.0728
Coulombic:-85.5273
Bond Count [?]
All:16
Single:12
Double:3
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:243.217
H-Bond Donors:5
H-Bond Acceptors:8
XLogP:-4.42
LogP (Chemaxon):-4.32

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Descriptor Annotations

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