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Chemical ID: 4105082
Chemical ID:
4105082
Name [?]:
propyl 3-(3-phenylpropanoylamino)benzoate
SMILES [?]:
CCCOC(=O)c1cccc(c1)NC(=O)CCc2ccccc2
InChi [?]:
InChI=1/C19H21NO3/c1-2-13-23-19(22)16-9-6-10-17(14-16)20-18(21)12-11-15-7-4-3-5-8-15/h3-10,14H,2,11-13H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,9,19,23,8,10,17,16,3,12,18,7,11,14,5,13,15,6,4/E:(4,5)(7,8)/rA:23nCCCOCOCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0842 |
Area: | 560.376 |
Solvation: | -2.92518 |
Coulombic: | -41.9642 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 311.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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