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Chemical ID: 5251668
Chemical ID:
5251668
Name [?]:
methyl 2-(diethylcarbamoyl)benzoate
SMILES [?]:
CCN(CC)C(=O)c1ccccc1C(=O)OC
InChi [?]:
InChI=1/C13H17NO3/c1-4-14(5-2)12(15)10-8-6-7-9-11(10)13(16)17-3/h6-9H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,17,2,4,10,11,9,12,8,13,6,14,3,7,15,16/E:(1,2)(4,5)/rA:17nCCNCCCOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60636 |
Area: | 417.912 |
Solvation: | -2.84144 |
Coulombic: | -36.8689 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.35 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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