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Chemical ID: 4465636
Chemical ID:
4465636
Name [?]:
methyl 2-(3-methylbenzoyl)aminopropanoate
SMILES [?]:
Cc1cccc(c1)C(=O)NC(C)C(=O)OC
InChi [?]:
InChI=1/C12H15NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,12,16,4,3,5,7,2,11,6,8,13,10,9,14,15/rA:16cCCCCCCCCONCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s11;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.23505 |
Area: | 419.807 |
Solvation: | -2.26013 |
Coulombic: | -42.2024 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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