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Chemical ID: 5578168
Chemical ID:
5578168
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCN(CC4)C5=Nc6cc(ccc6Nc7c5cccc7)Cl
InChi [?]:
InChI=1/C30H24Cl2N6/c31-19-9-11-25-27(17-19)35-29(21-5-1-3-7-23(21)33-25)37-13-15-38(16-14-37)30-22-6-2-4-8-24(22)34-26-12-10-20(32)18-28(26)36-30/h1-12,17-18,33-34H,13-16H2
InChi Info:
AuxInfo=1/0/N:1,35,2,36,6,34,3,37,12,28,13,29,18,22,19,21,10,26,11,27,5,33,4,32,14,30,9,25,7,23,16,38,15,31,8,24,17,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:38nCCCCCCCNCCCCCCNClNCCNCCCNCCCCCCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s4s14;s11;s7;s17;s18;s19;s20;s17s21;s20;d23;s24;s25;d26;s27;d28;d25s29;s30;s31;s23s32;d33;s34;d35;d32s36;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H24Cl2N6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.486 |
Area: | 741.446 |
Solvation: | -3.05014 |
Coulombic: | -50.3326 |
Bond Count [?]
All: | 44 |
Single: | 30 |
Double: | 14 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 539.457 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 7.78 |
LogP (Chemaxon): | 7.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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