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Chemical ID: 5169405
Chemical ID:
5169405
Name [?]:
3-aziridin-1-yl-N-[4-(3-aziridin-1-ylpropanoylamino)phenyl]-propanamide
SMILES [?]:
c1cc(ccc1NC(=O)CCN2CC2)NC(=O)CCN3CC3
InChi [?]:
InChI=1/C16H22N4O2/c21-15(5-7-19-9-10-19)17-13-1-2-14(4-3-13)18-16(22)6-8-20-11-12-20/h1-4H,5-12H2,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,10,18,11,19,13,14,21,22,6,3,8,16,7,15,12,20,9,17/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/rA:22nCCCCCCNCOCCNCCNCOCCNCC/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s12s13;s3;s15;d16;s16;s18;s19;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65588 |
Area: | 546.088 |
Solvation: | -3.99633 |
Coulombic: | -47.8211 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 302.372 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.95 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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