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Chemical ID: 6657862
Chemical ID:
6657862
Name [?]:
2-(2-bromo-4-methyl-pentanoyl)amino-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C(CC(C)C)Br
InChi [?]:
InChI=1/C12H22BrNO3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:15,16,1,3,13,4,14,2,12,5,10,6,17,9,11,7,8/E:(1,2)(3,4)(16,17)/rA:17cCCCCCCOONCOCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;s14;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H22BrNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.98374 |
Area: | 471.722 |
Solvation: | -2.80932 |
Coulombic: | -49.0042 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 308.212 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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