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Chemical ID: 4613571

Chemical ID:

4613571

Name [?]:

2-methoxy-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide

SMILES [?]:

COc1ccccc1C(=O)Nc2c(nc3n2cccc3)c4ccccc4

InChi [?]:

InChI=1/C21H17N3O2/c1-26-17-12-6-5-11-16(17)21(25)23-20-19(15-9-3-2-4-10-15)22-18-13-7-8-14-24(18)20/h2-14H,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,6,5,19,18,22,26,7,4,20,17,21,8,3,15,13,12,9,14,11,16,10,2/E:(3,4)(9,10)/rA:26nCOCCCCCCCONCCNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;d17;s18;s15d19;s13;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69069
Area:	538.684
Solvation:	-4.7764
Coulombic:	-41.4119

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.379
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.32
LogP (Chemaxon):	4.17

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