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Chemical ID: 7217558

c1ccc(cc1)c2c3c(n(n2)c4ccccc4)OC(=C(C3c5ccc(cc5)[N+](=O)[O-])C(=O)N)N

Chemical ID:

7217558

Name [?]:

4-amino-2-(4-nitrophenyl)-7,9-diphenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carboxamide

SMILES [?]:

c1ccc(cc1)c2c3c(n(n2)c4ccccc4)OC(=C(C3c5ccc(cc5)[N+](=O)[O-])C(=O)N)N

InChi [?]:

InChI=1/C25H19N5O4/c26-23(31)21-19(15-11-13-18(14-12-15)30(32)33)20-22(16-7-3-1-4-8-16)28-29(25(20)34-24(21)27)17-9-5-2-6-10-17/h1-14,19H,27H2,(H2,26,31)

InChi Info:

AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,23,27,24,26,22,4,12,25,21,8,20,7,31,19,9,33,34,11,10,28,32,29,30,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/CRV:30.5/rA:34cCCCCCCCCCNNCCCCCCOCCCCCCCCCN+OO-CONN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s9;s18;d19;s8s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s20;d31;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉N₅O₄
All Atoms:	53
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	6.46832
Area:	624.817
Solvation:	-9.15211
Coulombic:	-69.6635

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.45
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	4.63
LogP (Chemaxon):	3.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value