Chemical ID: 7044513

CC1(C(CCC1(C)C(=O)O)(C)C(=O)Nc2cccc(c2)Cl)C
Chemical ID:
7044513
Name [?]:
3-[(3-chlorophenyl)carbamoyl]-1,2,2,3-tetramethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CC1(C(CCC1(C)C(=O)O)(C)C(=O)Nc2cccc(c2)Cl)C
InChi [?]:
InChI=1/C17H22ClNO3/c1-15(2)16(3,8-9-17(15,4)14(21)22)13(20)19-12-7-5-6-11(18)10-12/h5-7,10H,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,22,11,7,17,18,16,4,5,20,19,15,12,8,2,3,6,21,14,13,9,10/E:(1,2)(21,22)/rA:22cCCCCCCCCOOCCONCCCCCCClC/rB:s1;s2;s3;s4;s2s5;s6;s6;d8;s8;s3;s3;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22ClNO3
All Atoms:44
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:9.79628
Area:493.336
Solvation:-2.53713
Coulombic:-49.126
Bond Count [?]
All:23
Single:18
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:323.814
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.39
LogP (Chemaxon):4.79

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue