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Chemical ID: 3980299
Chemical ID:
3980299
Name [?]:
3-benzyl-8-(1-hydroxyethyl)-2,4-dioxo-6-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C1(C2C(C(N1)c3ccc(cc3)C=Cc4ccccc4)C(=O)N(C2=O)Cc5ccccc5)C(=O)O)O
InChi [?]:
InChI=1/C30H28N2O5/c1-19(33)30(29(36)37)25-24(27(34)32(28(25)35)18-22-10-6-3-7-11-22)26(31-30)23-16-14-21(15-17-23)13-12-20-8-4-2-5-9-20/h2-17,19,24-26,31,33H,18H2,1H3,(H,36,37)
InChi Info:
AuxInfo=1/1/N:1,19,31,18,20,30,32,17,21,29,33,15,14,10,12,9,13,27,2,16,11,28,8,5,4,6,22,25,34,3,7,24,37,23,26,35,36/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(36,37)/rA:37cCCCCCCNCCCCCCCCCCCCCCCONCOCCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s11;w14;s15;s16;d17;s18;d19;d16s20;s5;d22;s22;s4s24;d25;s24;s27;s28;d29;s30;d31;d28s32;s3;d34;s34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 10.1083 |
Area: | 688.375 |
Solvation: | -7.10106 |
Coulombic: | -78.3502 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.554 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.4 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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