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Chemical ID: 7100208
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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