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Chemical ID: 4152406
Chemical ID:
4152406
Name [?]:
methyl 3-(3-phenylpropanoylamino)benzoate
SMILES [?]:
COC(=O)c1cccc(c1)NC(=O)CCc2ccccc2
InChi [?]:
InChI=1/C17H17NO3/c1-21-17(20)14-8-5-9-15(12-14)18-16(19)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,7,17,21,6,8,15,14,10,16,5,9,12,3,11,13,4,2/E:(3,4)(6,7)/rA:21nCOCOCCCCCCNCOCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59458 |
Area: | 506.136 |
Solvation: | -3.05883 |
Coulombic: | -41.1871 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 283.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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