Chemical ID: 4957881

CC1CN1C2=C(C(=O)C(=C(C2=O)NC(=O)C)N3CC3C)NC(=O)C
Chemical ID:
4957881
Name [?]:
N-[4-acetamido-2,5-bis(2-methylaziridin-1-yl)-3,6-dioxo-1-cyclohexa-1,4-dienyl]acetamide
SMILES [?]:
CC1CN1C2=C(C(=O)C(=C(C2=O)NC(=O)C)N3CC3C)NC(=O)C
InChi [?]:
InChI=1/C16H20N4O4/c1-7-5-19(7)13-11(17-9(3)21)16(24)14(20-6-8(20)2)12(15(13)23)18-10(4)22/h7-8H,5-6H2,1-4H3,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,20,24,16,3,18,2,19,22,14,6,10,5,9,11,7,21,13,4,17,23,15,12,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/rA:24cCCCNCCCOCCCONCOCNCCCNCOC/rB:s1;s2;s2s3;s4;d5;s6;d7;s7;d9;s5s10;d11;s10;s13;d14;s14;s9;s17;s17s18;s19;s6;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N4O4
All Atoms:24
Heavy Atoms:24
Chiral Atoms:4
ZAP Information [?]
Total:6.90595
Area:524.739
Solvation:-6.21253
Coulombic:-65.8574
Bond Count [?]
All:26
Single:20
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:332.355
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.36
LogP (Chemaxon):-1.99

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