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Chemical ID: 5609248
Chemical ID:
5609248
Name [?]:
methyl 4-(5-amino-1,3-dioxo-isoindolin-2-yl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)N
InChi [?]:
InChI=1/C16H12N2O4/c1-22-16(21)9-2-5-11(6-3-9)18-14(19)12-7-4-10(17)8-13(12)15(18)20/h2-8H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,10,16,7,9,15,18,5,17,8,14,19,12,20,3,22,11,13,21,4,2/E:(2,3)(5,6)/rA:22nCOCOCCCCCCNCOCCCCCCCON/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;d20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11191 |
Area: | 480.884 |
Solvation: | -2.9102 |
Coulombic: | -62.4753 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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