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Chemical ID: 3972237
Chemical ID:
3972237
Name [?]:
6-(carboxymethyl)-3-(4-hydroxybutyl)-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)CCCCO)C(N3)(CC(=O)O)C(=O)O
InChi [?]:
InChI=1/C25H26N2O7/c28-13-5-4-12-27-22(31)19-20(23(27)32)25(24(33)34,14-18(29)30)26-21(19)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,19-21,26,28H,4-5,12-14H2,(H,29,30)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,6,22,23,3,5,8,12,9,11,21,24,28,4,7,10,29,14,15,13,19,16,32,26,27,18,25,30,31,20,17,33,34/E:(2,3)(6,7)(8,9)(10,11)(29,30)(33,34)/rA:34cCCCCCCCCCCCCCCCCONCOCCCCOCNCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s16;s14s18;d19;s18;s21;s22;s23;s24;s15;s13s26;s26;s28;d29;s29;s26;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26N2O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.50775 |
Area: | 690.339 |
Solvation: | -7.75072 |
Coulombic: | -99.4102 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.483 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 0.79 |
LogP (Chemaxon): | -0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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