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Chemical ID: 4347900
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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