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Chemical ID: 5100479
Chemical ID:
5100479
Name [?]:
3-amino-3-(5-chloro-2-methyl-phenyl)-propanoic acid
SMILES [?]:
Cc1ccc(cc1C(CC(=O)O)N)Cl
InChi [?]:
InChI=1/C10H12ClNO2/c1-6-2-3-7(11)4-8(6)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,9,2,5,7,8,10,14,13,11,12/E:(13,14)/rA:14cCCCCCCCCCCOONCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s8;s5;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12ClNO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.47833 |
Area: | 384.466 |
Solvation: | -2.13331 |
Coulombic: | -39.0507 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 213.661 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.85 |
LogP (Chemaxon): | -0.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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