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Chemical ID: 5980259

Chemical ID:

5980259

Name [?]:

5-ethyl-N-pentyl-8-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

CCCCCNC(=O)c1cnc2cc(nn2c1CC)c3ccccc3

InChi [?]:

InChI=1/C20H24N4O/c1-3-5-9-12-21-20(25)16-14-22-19-13-17(15-10-7-6-8-11-15)23-24(19)18(16)4-2/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,19,2,18,3,23,22,24,4,21,25,5,13,10,20,9,14,17,12,7,6,11,15,16,8/E:(7,8)(10,11)/rA:25nCCCCCNCOCCNCCCNNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s13;d14;s12s15;d9s16;s17;s18;s14;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₄O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9845
Area:	581.349
Solvation:	-2.54921
Coulombic:	-33.9129

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	336.431
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.9
LogP (Chemaxon):	3.99

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