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Chemical ID: 5254989
Chemical ID:
5254989
Name [?]:
2-[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino-3-(1H-imidazol-4-yl)propanoic acid
SMILES [?]:
c1c(nc[nH]1)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)O)N
InChi [?]:
InChI=1/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:6,12,1,14,4,16,2,13,7,11,8,18,21,5,15,3,17,10,9,19,20/E:(20,21)/rA:21cCCNCNCCCONCCCCNCNCOON/rB:d1;s2;d3;s1s4;s2;s6;s7;d8;s8;s10;s11;s12;d13;s14;s15;s13d16;s11;d18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N6O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.03604 |
Area: | 487.826 |
Solvation: | -5.1596 |
Coulombic: | -87.1916 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 292.294 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | -1.54 |
LogP (Chemaxon): | -4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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