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Chemical ID: 3978719
Chemical ID:
3978719
Name [?]:
8-methyl-6-(1-naphthyl)-3-(3-nitrophenyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC1(C2C(C(N1)c3cccc4c3cccc4)C(=O)N(C2=O)c5cccc(c5)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C24H19N3O6/c1-24(23(30)31)19-18(20(25-24)17-11-4-7-13-6-2-3-10-16(13)17)21(28)26(22(19)29)14-8-5-9-15(12-14)27(32)33/h2-12,18-20,25H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,15,14,9,24,16,10,23,25,13,8,27,11,22,26,12,7,4,3,5,17,20,31,2,6,19,28,18,21,32,33,29,30/E:(30,31)(32,33)/CRV:27.5/rA:33cCCCCCNCCCCCCCCCCCONCOCCCCCCNOOCOO/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s9;d10;d7s11;s12;d13;s14;s11d15;s4;d17;s17;s3s19;d20;s19;s22;d23;s24;d25;d22s26;s26;d28;d28;s2;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 4.74276 |
Area: | 602.141 |
Solvation: | -10.3108 |
Coulombic: | -70.3628 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 445.424 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.45 |
LogP (Chemaxon): | 0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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