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Chemical ID: 3999654
Chemical ID:
3999654
Name [?]:
2-(pyrrolidin-1-ylcarbonylmethoxy)benzaldehyde
SMILES [?]:
c1ccc(c(c1)C=O)OCC(=O)N2CCCC2
InChi [?]:
InChI=1/C13H15NO3/c15-9-11-5-1-2-6-12(11)17-10-13(16)14-7-3-4-8-14/h1-2,5-6,9H,3-4,7-8,10H2
InChi Info:
AuxInfo=1/0/N:1,2,15,16,6,3,14,17,7,10,5,4,11,13,8,12,9/E:(3,4)(7,8)/rA:17nCCCCCCCOOCCONCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4;s9;s10;d11;s11;s13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.3025 |
Area: | 428.216 |
Solvation: | -4.4029 |
Coulombic: | -31.4764 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 233.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.45 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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