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Chemical ID: 5151570
Chemical ID:
5151570
Name [?]:
9-isopropyl-N-phenyl-7,8,9-triazabicyclo[4.4.0]deca-2,4,7,11-tetraen-10-imine
SMILES [?]:
CC(C)n1c(=Nc2ccccc2)c3ccccc3nn1
InChi [?]:
InChI=1/C16H16N4/c1-12(2)20-16(17-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18-19-20/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,9,11,15,16,8,12,14,17,2,7,13,18,5,6,19,20,4/E:(1,2)(4,5)(8,9)/rA:20nCCCNCNCCCCCCCCCCCCNN/rB:s1;s2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s5;s13;d14;s15;d16;d13s17;s18;s4d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07535 |
Area: | 427.12 |
Solvation: | -1.60263 |
Coulombic: | -13.3355 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.325 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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