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Chemical ID: 5187681
Chemical ID:
5187681
Name [?]:
2-[(2-amino-2-adamantyl)carbonylamino]acetic acid
SMILES [?]:
C1C2CC3CC1CC(C2)C3(C(=O)NCC(=O)O)N
InChi [?]:
InChI=1/C13H20N2O3/c14-13(12(18)15-6-11(16)17)9-2-7-1-8(4-9)5-10(13)3-7/h7-10H,1-6,14H2,(H,15,18)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,9,5,7,14,2,6,4,8,15,11,10,18,13,16,17,12/E:(2,3,4,5)(7,8)(9,10)(16,17)/rA:18nCCCCCCCCCCCONCCOON/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s10;d11;s11;s13;s14;d15;s15;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74512 |
Area: | 402.882 |
Solvation: | -2.32693 |
Coulombic: | -61.1678 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.31 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 0.5 |
LogP (Chemaxon): | -2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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