Chemical ID: 4856042

c1ccc2cc(ccc2c1)c3c(n4ccccc4n3)N=Cc5cc(ccc5O)Br
Chemical ID:
4856042
Name [?]:
4-bromo-2-[[8-(2-naphthyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]iminomethyl]phenol
SMILES [?]:
c1ccc2cc(ccc2c1)c3c(n4ccccc4n3)N=Cc5cc(ccc5O)Br
InChi [?]:
InChI=1/C24H16BrN3O/c25-20-10-11-21(29)19(14-20)15-26-24-23(27-22-7-3-4-12-28(22)24)18-9-8-16-5-1-2-6-17(16)13-18/h1-15,29H
InChi Info:
AuxInfo=1/0/N:1,2,16,15,10,3,17,8,7,25,26,14,5,23,21,9,4,6,22,24,27,18,11,12,29,20,19,13,28/rA:29nCCCCCCCCCCCCNCCCCCNNCCCCCCCOBr/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;w20;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H16BrN3O
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3704
Area:561.082
Solvation:-2.6566
Coulombic:-37.4167
Bond Count [?]
All:33
Single:20
Double:13
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:442.307
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.13
LogP (Chemaxon):7.08

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