Chemical ID: 3990164

CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)Cl
Chemical ID:
3990164
Name [?]:
2-(4-chlorobenzoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)Cl
InChi [?]:
InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,13,15,2,11,14,4,9,5,17,8,10,6,7/E:(1,2)(3,4)(5,6)(16,17)/rA:17cCCCCCOONCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14ClNO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.34748
Area:438.022
Solvation:-2.60306
Coulombic:-50.463
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:255.697
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.61
LogP (Chemaxon):2.41

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Descriptor Annotations

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