Chemical ID: 6998434

CC12CC3(CC(C1)(CC(C2)(C3)C(=O)Nc4cc(ccc4Cl)C(=O)OC)C)C
Chemical ID:
6998434
Name [?]:
methyl 4-chloro-3-[(3,5,7-trimethyl-1-adamantyl)carbonylamino]benzoate
SMILES [?]:
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)Nc4cc(ccc4Cl)C(=O)OC)C)C
InChi [?]:
InChI=1/C22H28ClNO3/c1-19-8-20(2)10-21(3,9-19)13-22(11-19,12-20)18(26)24-16-7-14(17(25)27-4)5-6-15(16)23/h5-7H,8-13H2,1-4H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,18,19,16,7,3,5,10,8,11,17,20,15,22,12,2,6,4,9,21,14,23,13,24/E:(1,2,3)(8,9,10)(11,12,13)(19,20,21)/rA:27nCCCCCCCCCCCCONCCCCCCClCOOCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s2s9;s4s9;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s24;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28ClNO3
All Atoms:55
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.0791
Area:577.62
Solvation:-2.36137
Coulombic:-42.6558
Bond Count [?]
All:30
Single:25
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:389.915
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.61
LogP (Chemaxon):4.61

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Descriptor Annotations

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