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Chemical ID: 4629485
Chemical ID:
4629485
Name [?]:
2-[2-[(2-chlorophenyl)carbamoyl]-1-methyl-ethyl]hexanoic acid
SMILES [?]:
CCCCC(C(C)CC(=O)Nc1ccccc1Cl)C(=O)O
InChi [?]:
InChI=1/C16H22ClNO3/c1-3-4-7-12(16(20)21)11(2)10-15(19)18-14-9-6-5-8-13(14)17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,7,2,3,15,14,4,16,13,8,6,5,17,12,9,19,18,11,10,20,21/E:(20,21)/rA:21cCCCCCCCCCONCCCCCCClCOO/rB:s1;s2;s3;s4;s5;s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22ClNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.3805 |
Area: | 528.684 |
Solvation: | -2.83663 |
Coulombic: | -48.3051 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 311.804 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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