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Chemical ID: 6382970

c1ccc2c(c1)nc(o2)c3ccc4c(c3)nc([nH]4)c5ccc(cc5)NC(=O)c6ccc(cc6)[N+](=O)[O-]

Chemical ID:

6382970

Name [?]:

N-[4-(5-benzooxazol-2-yl-1H-benzoimidazol-2-yl)phenyl]-4-nitro-benzamide

SMILES [?]:

c1ccc2c(c1)nc(o2)c3ccc4c(c3)nc([nH]4)c5ccc(cc5)NC(=O)c6ccc(cc6)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H17N5O4/c33-26(17-7-12-20(13-8-17)32(34)35)28-19-10-5-16(6-11-19)25-29-21-14-9-18(15-23(21)30-25)27-31-22-3-1-2-4-24(22)36-27/h1-15H,(H,28,33)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,20,24,29,33,11,21,23,30,32,12,15,19,28,10,22,31,13,5,14,4,17,26,8,25,18,16,7,34,27,35,36,9/E:(5,6)(7,8)(10,11)(12,13)(34,35)/CRV:32.5/rA:36nCCCCCCNCOCCCCCCNCNCCCCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d13;d10s14;s14;d16;s13s17;s17;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₇N₅O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.9536
Area:	725.314
Solvation:	-9.17925
Coulombic:	-65.5924

Bond Count [?]

All:	41
Single:	25
Double:	16
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.455
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.15
LogP (Chemaxon):	6.82

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