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Chemical ID: 3873694
Chemical ID:
3873694
Name [?]:
8-isopropyl-4-methyl-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC(C)(C)C)C(C)C
InChi [?]:
InChI=1/C15H23N3/c1-10(2)13-14(17-15(4,5)6)18-9-11(3)7-8-12(18)16-13/h7-10,17H,1-6H3
InChi Info:
AuxInfo=1/0/N:17,18,1,13,14,15,3,4,10,16,2,5,7,8,12,6,11,9/E:(1,2)(4,5,6)/rA:18nCCCCCNCCNCNCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s12;s12;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23N3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10827 |
Area: | 420.486 |
Solvation: | -1.40388 |
Coulombic: | -23.9628 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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