Chemical ID: 4707147

CC(C)C(C(=O)O)NC(=O)c1cccc(c1)Cl
Chemical ID:
4707147
Name [?]:
2-(3-chlorobenzoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1cccc(c1)Cl
InChi [?]:
InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,16,2,11,15,4,9,5,17,8,10,6,7/E:(1,2)(16,17)/rA:17cCCCCCOONCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14ClNO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.37956
Area:439.92
Solvation:-2.61845
Coulombic:-50.4088
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

Name Annotations

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Descriptor Annotations

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