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Chemical ID: 5816514
Chemical ID:
5816514
Name [?]:
3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
SMILES [?]:
CCC(c1ccccc1)C(=O)NC(CC(=O)O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C19H20ClNO3/c1-2-16(13-6-4-3-5-7-13)19(24)21-17(12-18(22)23)14-8-10-15(20)11-9-14/h3-11,16-17H,2,12H2,1H3,(H,21,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,9,19,23,20,22,14,4,18,21,3,13,15,10,24,12,16,17,11/E:(4,5)(6,7)(8,9)(10,11)(22,23)/rA:24cCCCCCCCCCCONCCCOOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;d15;s15;s13;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20ClNO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0402 |
Area: | 558.444 |
Solvation: | -3.92093 |
Coulombic: | -48.6578 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 345.82 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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