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Chemical ID: 6917479
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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