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Chemical ID: 5267218
Chemical ID:
5267218
Name [?]:
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]propanoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)NC(C)C(=O)OC)C
InChi [?]:
InChI=1/C13H18N2O3/c1-8-5-6-9(2)11(7-8)15-13(17)14-10(3)12(16)18-4/h5-7,10H,1-4H3,(H2,14,15,17)
InChi Info:
AuxInfo=1/1/N:1,18,13,17,3,4,7,2,5,12,6,14,9,11,8,15,10,16/rA:18cCCCCCCCNCONCCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s12;d14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.97335 |
Area: | 455.664 |
Solvation: | -2.41825 |
Coulombic: | -54.0354 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 250.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.81 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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