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Chemical ID: 3990165
Chemical ID:
3990165
Name [?]:
2-(4-chlorobenzoyl)amino-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)c1ccc(cc1)Cl
InChi [?]:
InChI=1/C13H16ClNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,13,17,14,16,4,2,12,15,5,10,6,18,9,11,7,8/E:(1,2)(3,4)(5,6)(17,18)/rA:18cCCCCCCOONCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1299 |
Area: | 471.964 |
Solvation: | -2.6692 |
Coulombic: | -50.6084 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.724 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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