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Chemical ID: 5650290
Chemical ID:
5650290
Name [?]:
N-(2-methyl-1,3-dioxo-isoindolin-5-yl)butanamide
SMILES [?]:
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C
InChi [?]:
InChI=1/C13H14N2O3/c1-3-4-11(16)14-8-5-6-9-10(7-8)13(18)15(2)12(9)17/h5-7H,3-4H2,1-2H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,8,9,12,7,10,11,4,16,13,6,15,5,17,14/rA:18nCCCCONCCCCCCCONCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10s15;d16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77663 |
Area: | 436.476 |
Solvation: | -3.13527 |
Coulombic: | -45.2812 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.21 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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