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Chemical ID: 4693419
Chemical ID:
4693419
Name [?]:
2-(2-hydroxy-1,1-dimethyl-ethyl)isoindolin-1-one
SMILES [?]:
CC(C)(CO)N1Cc2ccccc2C1=O
InChi [?]:
InChI=1/C12H15NO2/c1-12(2,8-14)13-7-9-5-3-4-6-10(9)11(13)15/h3-6,14H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,11,9,12,7,4,8,13,14,2,6,5,15/E:(1,2)/rA:15nCCCCONCCCCCCCCO/rB:s1;s2;s2;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s6s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21379 |
Area: | 369.929 |
Solvation: | -2.03443 |
Coulombic: | -36.1183 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 205.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.43 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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