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Chemical ID: 6677588
Chemical ID:
6677588
Name [?]:
2-[(4-chlorophenyl)methylamino]-3-hydroxy-butanoic acid
SMILES [?]:
CC(C(C(=O)O)NCc1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C11H14ClNO3/c1-7(14)10(11(15)16)13-6-8-2-4-9(12)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,8,2,9,12,3,4,15,7,16,5,6/E:(2,3)(4,5)(15,16)/rA:16cCCCCOONCCCCCCCClO/rB:s1;s2;s3;d4;s4;s3;s7;s8;s9;d10;s11;d12;d9s13;s12;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14ClNO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.19944 |
Area: | 429.222 |
Solvation: | -3.53111 |
Coulombic: | -53.4626 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 243.686 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.39 |
LogP (Chemaxon): | -0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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