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Chemical ID: 6840825
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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