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Chemical ID: 3980290

Cc1ccccc1C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)O)C(=O)O

Chemical ID:

3980290

Name [?]:

6-(1-hydroxyethyl)-3-(3-nitrophenyl)-8-(o-tolyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid

SMILES [?]:

Cc1ccccc1C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)O)C(=O)O

InChi [?]:

InChI=1/C22H21N3O7/c1-11-6-3-4-9-15(11)18-16-17(22(23-18,12(2)26)21(29)30)20(28)24(19(16)27)13-7-5-8-14(10-13)25(31)32/h3-10,12,16-18,23,26H,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,28,4,5,18,3,17,19,6,21,2,27,16,20,7,9,10,8,14,11,30,25,26,13,22,29,15,12,31,32,23,24/E:(29,30)(31,32)/CRV:25.5/rA:32cCCCCCCCCCCCONCOCCCCCCNOOCNCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s11;s9s13;d14;s13;s16;d17;s18;d19;d16s20;s20;d22;d22;s10;s8s25;s25;s27;s27;s25;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	5

ZAP Information [?]

Total:	4.65489
Area:	590.6
Solvation:	-10.1101
Coulombic:	-87.091

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.418
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	0.95
LogP (Chemaxon):	-0.32

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