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Chemical ID: 4725111
Chemical ID:
4725111
Name [?]:
2-[benzoyl-(3-chloro-4-fluoro-phenyl)-amino]propanoic acid
SMILES [?]:
CC(C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2
InChi [?]:
InChI=1/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,8,9,12,2,17,7,11,10,15,3,13,14,6,16,4,5/E:(3,4)(5,6)(21,22)/rA:22cCCCOONCCCCCCClFCOCCCCCC/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s11;s10;s6;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClFNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.06486 |
Area: | 471.74 |
Solvation: | -3.72865 |
Coulombic: | -49.2266 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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