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Chemical ID: 4702373

Chemical ID:

4702373

Name [?]:

2-(amino-methyl-amino)-4-methyl-8-phenyl-1,5,7-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1cc(n2cc(nc2n1)c3ccccc3)N(C)N

InChi [?]:

InChI=1/C14H15N5/c1-10-8-13(18(2)15)19-9-12(17-14(19)16-10)11-6-4-3-5-7-11/h3-9H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,14,13,15,12,16,3,6,2,11,7,4,9,19,10,8,17,5/E:(4,5)(6,7)/rA:19cCCCCNCCNCNCCCCCCNCN/rB:s1;s2;d3;s4;s5;d6;s7;s5d8;d2s9;s7;s11;d12;s13;d14;d11s15;s4;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.10767
Area:	442.427
Solvation:	-2.95302
Coulombic:	-31.1953

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.303
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	1.04
LogP (Chemaxon):	1.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value