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Chemical ID: 3965341
Chemical ID:
3965341
Name [?]:
2-(2-aminopropanoylamino)-3-phenyl-propanoic acid
SMILES [?]:
CC(C(=O)NC(Cc1ccccc1)C(=O)O)N
InChi [?]:
InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,13,7,2,8,6,3,14,17,5,4,15,16/E:(3,4)(5,6)(16,17)/rA:17cCCCONCCCCCCCCCOON/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;s6;d14;s14;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.06248 |
Area: | 426.78 |
Solvation: | -3.60703 |
Coulombic: | -60.6406 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 236.267 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 0.49 |
LogP (Chemaxon): | -2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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