Chemical ID: 5514948

Cn1c(cc(n1)C(=O)OC)OC(=O)C23CC4CC(C2)CC(C4)C3
Chemical ID:
5514948
Name [?]:
methyl 5-(1-adamantylcarbonyloxy)-1-methyl-pyrazole-3-carboxylate
SMILES [?]:
Cn1c(cc(n1)C(=O)OC)OC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C17H22N2O4/c1-19-14(6-13(18-19)15(20)22-2)23-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h6,10-12H,3-5,7-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,20,22,4,19,15,23,18,16,21,5,3,7,12,14,6,2,8,13,9,11/E:(3,4,5)(7,8,9)(10,11,12)/rA:23nCNCCCNCOOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s3;s11;d12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N2O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.98529
Area:499.278
Solvation:-2.49665
Coulombic:-44.9743
Bond Count [?]
All:26
Single:22
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:318.368
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.69
LogP (Chemaxon):2.23

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Descriptor Annotations

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