Chemical ID: 4347900

CC12CC3CC(C1)(CC(C3)(C2)C(=O)Nc4cc(ccc4Cl)C(=O)OC)C
Chemical ID:
4347900
Name [?]:
methyl 4-chloro-3-[(3,5-dimethyl-1-adamantyl)carbonylamino]benzoate
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)C(=O)Nc4cc(ccc4Cl)C(=O)OC)C
InChi [?]:
InChI=1/C21H26ClNO3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)18(25)23-16-6-14(17(24)26-3)4-5-15(16)22/h4-6,13H,7-12H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,18,19,16,3,5,10,7,11,8,4,17,20,15,22,12,2,6,9,21,14,23,13,24/E:(1,2)(7,8)(11,12)(19,20)/rA:26cCCCCCCCCCCCCONCCCCCCClCOOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26ClNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:11.6214
Area:559.253
Solvation:-2.35991
Coulombic:-42.4028
Bond Count [?]
All:29
Single:24
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:375.889
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.0
LogP (Chemaxon):4.18

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Descriptor Annotations

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