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Chemical ID: 5274432
Chemical ID:
5274432
Name [?]:
methyl 2-[(4-acetylphenyl)carbamoylamino]propanoate
SMILES [?]:
CC(C(=O)OC)NC(=O)Nc1ccc(cc1)C(=O)C
InChi [?]:
InChI=1/C13H16N2O4/c1-8(12(17)19-3)14-13(18)15-11-6-4-10(5-7-11)9(2)16/h4-8H,1-3H3,(H2,14,15,18)
InChi Info:
AuxInfo=1/1/N:1,19,6,13,15,12,16,2,17,14,11,3,8,7,10,18,4,9,5/E:(4,5)(6,7)/rA:19cCCCOOCNCONCCCCCCCOC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.23813 |
Area: | 473.778 |
Solvation: | -3.60632 |
Coulombic: | -60.6317 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.277 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.99 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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