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Chemical ID: 5927612
Chemical ID:
5927612
Name [?]:
N-benzyl-3-bromo-8-(3-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1cccc(c1)c2c(n3cc(ccc3n2)Br)NCc4ccccc4
InChi [?]:
InChI=1/C21H18BrN3O/c1-26-18-9-5-8-16(12-18)20-21(23-13-15-6-3-2-4-7-15)25-14-17(22)10-11-19(25)24-20/h2-12,14,23H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,5,22,26,6,4,14,15,8,20,12,21,7,13,3,16,9,10,18,19,17,11,2/E:(3,4)(6,7)/rA:26nCOCCCCCCCCNCCCCCNBrNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18BrN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1266 |
Area: | 573.808 |
Solvation: | -3.21862 |
Coulombic: | -33.4373 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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