ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3961929

Chemical ID:

3961929

Name [?]:

8-(4-aminophenyl)-N-(2-methoxyethyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1ccc2nc(c(n2c1)NCCOC)c3ccc(cc3)N

InChi [?]:

InChI=1/C17H20N4O/c1-12-3-8-15-20-16(13-4-6-14(18)7-5-13)17(21(15)11-12)19-9-10-22-2/h3-8,11,19H,9-10,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,3,17,21,18,20,4,12,13,10,2,16,19,5,7,8,22,11,6,9,14/E:(4,5)(6,7)/rA:22nCCCCCNCCNCNCCOCCCCCCCN/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s7;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₄O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5689
Area:	504.045
Solvation:	-4.03224
Coulombic:	-47.588

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	296.367
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.22
LogP (Chemaxon):	2.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value