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Chemical ID: 3970368
Chemical ID:
3970368
Name [?]:
2-(3-allyl-4-isopropyl-2,5-dioxo-imidazolidin-1-yl)propanoic acid
SMILES [?]:
CC(C)C1C(=O)N(C(=O)N1CC=C)C(C)C(=O)O
InChi [?]:
InChI=1/C12H18N2O4/c1-5-6-13-9(7(2)3)10(15)14(12(13)18)8(4)11(16)17/h5,7-9H,1,6H2,2-4H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:13,1,3,15,12,11,2,14,4,5,16,8,10,7,6,17,18,9/E:(2,3)(16,17)/rA:18cCCCCCONCONCCCCCCOO/rB:s1;s2;s2;s4;d5;s5;s7;d8;s4s8;s10;s11;d12;s7;s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.78706 |
Area: | 431.663 |
Solvation: | -3.00451 |
Coulombic: | -63.5599 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.67 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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