ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7544472

Chemical ID:

7544472

Name [?]:

None

SMILES [?]:

CCc1ccc(cc1)C2c3cc(ccc3-c4c2nc(o4)N)N

InChi [?]:

InChI=1/C18H17N3O/c1-2-10-3-5-11(6-4-10)15-14-9-12(19)7-8-13(14)17-16(15)21-18(20)22-17/h3-9,15H,2,19H2,1H3,(H2,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,4,8,5,7,13,14,11,3,6,12,15,10,9,17,16,19,22,21,18,20/E:(3,4)(5,6)/rA:22cCCCCCCCCCCCCCCCCCNCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;s9d16;s17;d18;s16s19;s19;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O
All Atoms:	39
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	10.3031
Area:	491.726
Solvation:	-1.99003
Coulombic:	-49.6604

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.29
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