Chemical ID: 6141146

CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3ccc4c(c3)OCO4)C)C
Chemical ID:
6141146
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-bromo-4,7,7-trimethyl-3-oxo-norbornane-1-carboxamide
SMILES [?]:
CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3ccc4c(c3)OCO4)C)C
InChi [?]:
InChI=1/C18H20BrNO4/c1-16(2)17(3)6-7-18(16,13(19)14(17)21)15(22)20-10-4-5-11-12(8-10)24-9-23-11/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,23,15,16,4,5,19,21,14,17,18,7,8,11,2,3,6,10,13,9,12,22,20/E:(1,2)/rA:24cCCCCCCCCOBrCONCCCCCCOCOCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;d8;s7;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20BrNO4
All Atoms:24
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:8.38648
Area:505.484
Solvation:-4.25061
Coulombic:-43.719
Bond Count [?]
All:27
Single:22
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:394.26
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.6
LogP (Chemaxon):4.62

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