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Chemical ID: 6240231

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F

Chemical ID:

6240231

Name [?]:

N-[8-(4-fluorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H15FN4O3/c1-13-5-6-15(12-17(13)26(28)29)21(27)24-20-19(14-7-9-16(22)10-8-14)23-18-4-2-3-11-25(18)20/h2-12H,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,3,4,24,28,25,27,19,6,2,23,5,26,7,17,15,14,11,29,16,13,18,8,12,9,10/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:29nCCCCCCCN+OO-CONCCNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;s14s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅FN₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	4.84507
Area:	581.527
Solvation:	-9.6931
Coulombic:	-47.988

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	390.367
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.56
LogP (Chemaxon):	4.98

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