Chemical ID: 3972237

c1ccc(cc1)c2ccc(cc2)C3C4C(C(=O)N(C4=O)CCCCO)C(N3)(CC(=O)O)C(=O)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue