Chemical ID: 7100208

c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F
Chemical ID:
7100208
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methyl]-3-oxo-isoindoline-4-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F
InChi [?]:
InChI=1/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,2,6,19,17,13,14,3,5,15,20,16,4,10,7,21,22,12,11,8,9/E:(21,22)/rA:22nCCCCCCCOOCONCCCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;s12;s14;s15;d16;s17;d18;d15s19;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11ClFNO3
All Atoms:33
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.8898
Area:463.076
Solvation:-4.6871
Coulombic:-47.6708
Bond Count [?]
All:24
Single:16
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:319.715
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.37
LogP (Chemaxon):2.87

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