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Chemical ID: 4856042
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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