Chemical ID: 4840577

CC(=O)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Br
Chemical ID:
4840577
Name [?]:
(9-bromo-3-oxo-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-4-yl) acetate
SMILES [?]:
CC(=O)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Br
InChi [?]:
InChI=1/C17H13BrN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,11,10,13,2,17,12,14,9,15,6,5,23,8,16,3,7,4/E:(3,4)(5,6)/rA:23cCCOOCCONCCCCCCCNCCCCCCBr/rB:s1;d2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrN2O3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.39075
Area:509.304
Solvation:-3.34185
Coulombic:-47.6476
Bond Count [?]
All:25
Single:16
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:373.201
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.33
LogP (Chemaxon):3.68

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