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Chemical ID: 6521941

Chemical ID:

6521941

Name [?]:

3-pyrrolidin-1-yl-2,4-diazabicyclo[5.4.0]undeca-2,8,10,12-tetraene

SMILES [?]:

c1ccc2c(c1)CCNC(=N2)N3CCCC3

InChi [?]:

InChI=1/C13H17N3/c1-2-6-12-11(5-1)7-8-14-13(15-12)16-9-3-4-10-16/h1-2,5-6H,3-4,7-10H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,14,15,6,3,7,8,13,16,5,4,10,9,11,12/E:(3,4)(9,10)/rA:16nCCCCCCCCNCNNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s4d10;s10;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.95819
Area:	386.791
Solvation:	-1.71158
Coulombic:	-24.9809

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	215.294
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	3.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value