Chemical ID: 6840825

C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4cccc(c4)Br)C(=O)N
Chemical ID:
6840825
Name [?]:
2-(3-bromophenyl)-8-(2-chlorophenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4cccc(c4)Br)C(=O)N
InChi [?]:
InChI=1/C19H15BrClN5O/c1-10-15(17(22)27)16(11-5-4-6-12(20)9-11)26-19(23-10)24-18(25-26)13-7-2-3-8-14(13)21/h2-9,15-16H,1H2,(H2,22,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,13,20,19,21,11,14,23,2,18,22,10,15,3,4,25,8,6,24,16,27,17,7,9,5,26/rA:27cCCCCNCNCNCCCCCCClNCCCCCCBrCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;s18;d19;s20;d21;d18s22;s22;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrClN5O
All Atoms:42
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:11.6537
Area:571.724
Solvation:-2.63937
Coulombic:-52.47
Bond Count [?]
All:30
Single:20
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:444.712
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.5
LogP (Chemaxon):3.69

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