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Chemical ID: 6373513
Chemical ID:
6373513
Name [?]:
3-methyl-1-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CCCN(CC1)C(=O)CC(C)C
InChi [?]:
InChI=1/C15H28N2O2/c1-12(2)10-14(18)16-6-5-7-17(9-8-16)15(19)11-13(3)4/h12-13H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,9,8,10,13,12,4,16,2,17,5,14,7,11,6,15/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:19nCCCCCONCCCNCCCOCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;s7s12;s11;d14;s14;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H28N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.79603 |
Area: | 473.317 |
Solvation: | -3.03689 |
Coulombic: | -31.1808 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 268.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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