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Chemical ID: 6750519
Chemical ID:
6750519
Name [?]:
2-azaniumyl-3-(1H-imidazol-4-yl)propanoate
SMILES [?]:
c1c(nc[nH]1)CC(C(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChi Info:
AuxInfo=1/1/N:6,1,4,2,7,8,11,5,3,9,10/E:(10,11)/rA:11cCCNCNCCCOO-N+/rB:d1;s2;d3;s1s4;s2;s6;s7;d8;s8;s7;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H9N3O2 |
All Atoms: | 20 |
Heavy Atoms: | 11 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -28.8558 |
Area: | 314.697 |
Solvation: | -36.7232 |
Coulombic: | -19.6534 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 155.155 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -1.43 |
LogP (Chemaxon): | -3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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