Chemical ID: 6751399

C=C1C(C(n2c(nc(n2)c3ccccc3)N1)c4cccc(c4)Br)C(=O)N
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

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Descriptor Annotations

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