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Chemical ID: 5979992
Chemical ID:
5979992
Name [?]:
(4-benzylpiperazin-1-yl)-(5-phenyl-8-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-methanone
SMILES [?]:
CC(C)(C)c1cc2ncc(c(n2n1)c3ccccc3)C(=O)N4CCN(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C28H31N5O/c1-28(2,3)24-18-25-29-19-23(26(33(25)30-24)22-12-8-5-9-13-22)27(34)32-16-14-31(15-17-32)20-21-10-6-4-7-11-21/h4-13,18-19H,14-17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,32,17,31,33,16,18,30,34,15,19,24,26,23,27,6,9,28,29,14,10,5,7,11,20,2,8,13,25,22,12,21/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCNCCCNNCCCCCCCONCCNCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s9;d10;s7s11;d5s12;s11;s14;d15;s16;d17;d14s18;s10;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N5O |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5129 |
Area: | 687.814 |
Solvation: | -3.68245 |
Coulombic: | -34.8322 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.579 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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