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Chemical ID: 4896972
Chemical ID:
4896972
Name [?]:
2-[(2,5-dimethylphenyl)carbamoylamino]propanoic acid
SMILES [?]:
Cc1ccc(c(c1)NC(=O)NC(C)C(=O)O)C
InChi [?]:
InChI=1/C12H16N2O3/c1-7-4-5-8(2)10(6-7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)
InChi Info:
AuxInfo=1/1/N:1,17,13,3,4,7,2,5,12,6,14,9,11,8,15,16,10/E:(15,16)/rA:17cCCCCCCCNCONCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s12;d14;s14;s5;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.39627 |
Area: | 430.943 |
Solvation: | -2.37729 |
Coulombic: | -61.7821 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.267 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.49 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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