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Chemical ID: 4083905
Chemical ID:
4083905
Name [?]:
3-isoindolin-2-ylbenzoic acid
SMILES [?]:
c1ccc2c(c1)CN(C2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,12,6,3,13,11,15,7,9,14,5,4,10,16,8,17,18/E:(1,2)(4,5)(9,10)(12,13)(17,18)/rA:18nCCCCCCCNCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08128 |
Area: | 416.833 |
Solvation: | -2.33956 |
Coulombic: | -35.7444 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 239.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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