Chemical ID: 4841030

CC(=O)OC1C(=O)N(c2ccc(cc2C(=N1)c3ccccc3)Br)C
Chemical ID:
4841030
Name [?]:
(9-bromo-2-methyl-3-oxo-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-4-yl) acetate
SMILES [?]:
CC(=O)OC1C(=O)N(c2ccc(cc2C(=N1)c3ccccc3)Br)C
InChi [?]:
InChI=1/C18H15BrN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,20,19,21,18,22,11,10,13,2,17,12,14,9,15,5,6,23,16,8,3,7,4/E:(4,5)(6,7)/rA:24cCCOOCCONCCCCCCCNCCCCCCBrC/rB:s1;d2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s12;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15BrN2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:9.80011
Area:525.568
Solvation:-3.3391
Coulombic:-43.4183
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:387.227
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.47
LogP (Chemaxon):3.45

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