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Chemical ID: 6148475

c1cc(cc(c1)[N+](=O)[O-])N2C(=O)C3C(N(OC3C2=O)c4ccc(cc4)Cl)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

6148475

Name [?]:

3-(4-chlorophenyl)-7-(3-nitrophenyl)-2-(4-nitrophenyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])N2C(=O)C3C(N(OC3C2=O)c4ccc(cc4)Cl)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H15ClN4O7/c24-14-6-10-15(11-7-14)26-20(13-4-8-16(9-5-13)27(31)32)19-21(35-26)23(30)25(22(19)29)17-2-1-3-18(12-17)28(33)34/h1-12,19-21H

InChi Info:

AuxInfo=1/0/N:1,2,6,28,32,22,24,29,31,21,25,4,27,23,20,30,3,5,13,14,17,11,18,26,10,15,33,7,12,19,34,35,8,9,16/E:(4,5)(6,7)(8,9)(10,11)(31,32)(33,34)/CRV:27.5,28.5/rA:35cCCCCCCN+OO-NCOCCNOCCOCCCCCCClCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s14;s15;s13s16;s10s17;d18;s15;s20;d21;s22;d23;d20s24;s23;s14;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅ClN₄O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	4

ZAP Information [?]

Total:	0.019504
Area:	660.786
Solvation:	-16.5002
Coulombic:	-53.0205

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	494.841
H-Bond Donors:	0
H-Bond Acceptors:	11
XLogP:	3.44
LogP (Chemaxon):	4.65

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