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Chemical ID: 6751399
Chemical ID:
6751399
Name [?]:
2-(3-bromophenyl)-4-methylene-8-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3)N1)c4cccc(c4)Br)C(=O)N
InChi [?]:
InChI=1/C19H16BrN5O/c1-11-15(17(21)26)16(13-8-5-9-14(20)10-13)25-19(22-11)23-18(24-25)12-6-3-2-4-7-12/h2-10,15-16H,1H2,(H2,21,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,19,11,15,18,20,22,2,10,17,21,3,4,24,8,6,23,26,16,7,9,5,25/E:(3,4)(6,7)/rA:26cCCCCNCNCNCCCCCCNCCCCCCBrCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;s17;d18;s19;d20;d17s21;s21;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN5O |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.187 |
Area: | 550.517 |
Solvation: | -2.57589 |
Coulombic: | -52.5802 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.267 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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