Chemical ID: 5254989

c1c(nc[nH]1)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)O)N
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue