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Chemical ID: 4841030
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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