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Chemical ID: 3979343
Chemical ID:
3979343
Name [?]:
7-butyl-2-(1-naphthyl)-4-[(4-nitrophenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)N(=O)=O)C(=O)O)c4cccc5c4cccc5
InChi [?]:
InChI=1/C28H27N3O6/c1-2-3-15-30-25(32)22-23(26(30)33)28(27(34)35,16-17-11-13-19(14-12-17)31(36)37)29-24(22)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,22-24,29H,2-3,15-16H2,1H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,2,3,36,35,30,37,31,34,29,17,21,18,20,4,15,16,32,19,33,28,8,12,9,6,13,25,11,10,5,22,7,14,26,27,23,24/E:(11,12)(13,14)(34,35)(36,37)/CRV:31.5/rA:37cCCCCNCOCCNCCCOCCCCCCCNOOCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s11;d25;s25;s9;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.55542 |
Area: | 690.564 |
Solvation: | -9.70868 |
Coulombic: | -73.6518 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.531 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.68 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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