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Chemical ID: 5277585
Chemical ID:
5277585
Name [?]:
None
SMILES [?]:
CC(C)(C)c1nc2c3cnn(c3ncn2n1)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C16H15ClN6/c1-16(2,3)15-20-14-12-8-19-23(11-6-4-10(17)5-7-11)13(12)18-9-22(14)21-15/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,21,18,22,9,14,20,17,8,12,7,5,2,23,13,10,6,16,15,11/E:(1,2,3)(4,5)(6,7)/rA:23nCCCCCNCCCNNCNCNNCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;s8;d9;s10;d8s11;s12;d13;s7s14;d5s15;s11;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClN6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.056 |
Area: | 518.603 |
Solvation: | -1.90912 |
Coulombic: | -23.5067 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.783 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.11 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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