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Chemical ID: 5520484

c1ccc2c(c1)cccc2n3nc4ccc(cc4n3)NC(=O)c5cc(ccc5N6CCOCC6)[N+](=O)[O-]

Chemical ID:

5520484

Name [?]:

2-morpholino-N-[2-(1-naphthyl)benzotriazol-5-yl]-5-nitro-benzamide

SMILES [?]:

c1ccc2c(c1)cccc2n3nc4ccc(cc4n3)NC(=O)c5cc(ccc5N6CCOCC6)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H22N6O4/c34-27(22-17-20(33(35)36)9-11-25(22)31-12-14-37-15-13-31)28-19-8-10-23-24(16-19)30-32(29-23)26-7-3-5-18-4-1-2-6-21(18)26/h1-11,16-17H,12-15H2,(H,28,34)

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,15,26,14,27,30,34,31,33,17,24,5,16,25,4,23,13,18,28,10,21,20,12,19,29,11,35,22,36,37,32/E:(12,13)(14,15)(35,36)/CRV:33.5/rA:37nCCCCCCCCCCNNCCCCCCNNCOCCCCCCNCCOCCN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s15;d16;s13s17;s11d18;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s29;s30;s31;s32;s29s33;s25;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₆O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	6.93932
Area:	716.684
Solvation:	-10.9778
Coulombic:	-51.2217

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	494.502
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.01
LogP (Chemaxon):	5.08

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