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Chemical ID: 7114407
Chemical ID:
7114407
Name [?]:
1-butylhexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCCCN1C(=O)CC(=O)NC1=O
InChi [?]:
InChI=1/C8H12N2O3/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,8,9,6,12,11,5,10,7,13/rA:13nCCCCNCOCCONCO/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s9;s5s11;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.10765 |
Area: | 353.092 |
Solvation: | -2.71965 |
Coulombic: | -44.9886 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 184.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.14 |
LogP (Chemaxon): | 0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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