Chemical ID: 4588733

CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4ccccc4Br
Chemical ID:
4588733
Name [?]:
None
SMILES [?]:
CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4ccccc4Br
InChi [?]:
InChI=1/C21H18BrN5/c1-27-12-6-7-17(27)18-14(8-12)15(9-23)20(26)21(10-24,11-25)19(18)13-4-2-3-5-16(13)22/h2-5,8,12,17-19H,6-7,26H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,25,4,5,13,14,17,19,3,21,12,11,26,6,7,8,10,9,27,15,18,20,16,2/E:(10,11)(24,25)/rA:27cCNCCCCCCCCCCCCNNCNCNCCCCCCBr/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;s9;d10;s7s11;s3d12;s11;t14;s10;s9;t17;s9;t19;s8;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18BrN5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:5
ZAP Information [?]
Total:10.7368
Area:531.209
Solvation:-2.54343
Coulombic:-32.1107
Bond Count [?]
All:30
Single:22
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:420.305
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.17
LogP (Chemaxon):2.06

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