Chemical ID: 5229136

c1ccc(cc1)Cn2cnc3c2N=CNCC3O
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

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Descriptor Annotations

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