ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7450381

Chemical ID:

7450381

Name [?]:

None

SMILES [?]:

CC1(Cc2c(cc3c(n2)Nc4ccccc4N=C3O)CO1)C

InChi [?]:

InChI=1/C17H17N3O2/c1-17(2)8-14-10(9-22-17)7-11-15(19-14)18-12-5-3-4-6-13(12)20-16(11)21/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,13,14,12,15,6,3,20,5,7,11,16,4,8,18,2,10,9,17,19,21/E:(1,2)/rA:22nCCCCCCCCNNCCCCCCNCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s13;d14;d11s15;s16;s7d17;s18;s5;s2s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₂
All Atoms:	39
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	8.30584
Area:	460.406
Solvation:	-3.20431
Coulombic:	-47.8258

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	0
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.86
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value