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Chemical ID: 5874007
Chemical ID:
5874007
Name [?]:
ethyl 3-[(2,4-dichlorophenyl)carbamoyl-isobutyl-amino]propanoate
SMILES [?]:
CCOC(=O)CCN(CC(C)C)C(=O)Nc1ccc(cc1Cl)Cl
InChi [?]:
InChI=1/C16H22Cl2N2O3/c1-4-23-15(21)7-8-20(10-11(2)3)16(22)19-14-6-5-12(17)9-13(14)18/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,11,12,2,18,17,6,7,20,9,10,19,21,16,4,13,23,22,15,8,5,14,3/E:(2,3)/rA:23nCCOCOCCNCCCCCONCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s10;s8;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22Cl2N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2173 |
Area: | 586.079 |
Solvation: | -2.43465 |
Coulombic: | -49.9736 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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