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Chemical ID: 5010596
Chemical ID:
5010596
Name [?]:
10-isopropyl-12-methyl-2,3,6,7-tetrazabicyclo[6.2.2]dodeca-2,4,6,9,11,13-hexaene-4,5-diamine
SMILES [?]:
Cc1cc2c(cc1nnc(c(nn2)N)N)C(C)C
InChi [?]:
InChI=1/C12H16N6/c1-6(2)8-5-9-7(3)4-10(8)16-18-12(14)11(13)17-15-9/h4-6H,1-3H3,(H2,13,17)(H2,14,18)
InChi Info:
AuxInfo=1/1/N:17,18,1,3,6,16,2,5,7,4,10,11,15,14,8,13,9,12/E:(1,2)/rA:18nCCCCCCCNNCCNNNNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;w10;s11;s4w12;s11;s10;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N6 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.07271 |
Area: | 388.919 |
Solvation: | -1.65025 |
Coulombic: | -42.6308 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 244.296 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 2 |
XLogP: | 1.22 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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