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Chemical ID: 5229136
Chemical ID:
5229136
Name [?]:
8-benzyl-4,6,8,10-tetrazabicyclo[5.3.0]deca-5,9,11-trien-2-ol
SMILES [?]:
c1ccc(cc1)Cn2cnc3c2N=CNCC3O
InChi [?]:
InChI=1/C13H14N4O/c18-11-6-14-8-15-13-12(11)16-9-17(13)7-10-4-2-1-3-5-10/h1-5,8-9,11,18H,6-7H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,7,14,9,4,17,11,12,15,13,10,8,18/E:(2,3)(4,5)/rA:18cCCCCCCCNCNCCNCNCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;d13;s14;s15;s11s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N4O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.74146 |
Area: | 409.235 |
Solvation: | -3.48942 |
Coulombic: | -46.2471 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.277 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.93 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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