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Chemical ID: 3972225

c1ccc(cc1)c2ccc(cc2)C3C4C(C(=O)N(C4=O)CCO)C(N3)(Cc5ccc(cc5)[N+](=O)[O-])C(=O)O

Chemical ID:

3972225

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)C3C4C(C(=O)N(C4=O)CCO)C(N3)(Cc5ccc(cc5)[N+](=O)[O-])C(=O)O

InChi [?]:

InChI=1/C28H25N3O7/c32-15-14-30-25(33)22-23(26(30)34)28(27(35)36,16-17-6-12-21(13-7-17)31(37)38)29-24(22)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,22-24,29,32H,14-16H2,(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,28,32,8,12,9,11,29,31,21,22,26,27,4,7,10,30,14,15,13,19,16,36,24,25,18,33,23,20,17,37,38,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)(37,38)/CRV:31.5/rA:38cCCCCCCCCCCCCCCCCONCOCCOCNCCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s16;s14s18;d19;s18;s21;s22;s15;s13s24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;s24;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₅N₃O₇
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	4

ZAP Information [?]

Total:	6.26047
Area:	729.513
Solvation:	-11.9774
Coulombic:	-88.1915

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.514
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	2.17
LogP (Chemaxon):	0.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value