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Chemical ID: 4507520
Chemical ID:
4507520
Name [?]:
4-isopropyl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one
SMILES [?]:
CC(C)C1=C2CCCCC2NC(=O)N1
InChi [?]:
InChI=1/C11H18N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,9H,3-6H2,1-2H3,(H2,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,7,8,6,9,2,5,10,4,12,11,14,13/E:(1,2)/rA:14cCCCCCCCCCCNCON/rB:s1;s2;s2;d4;s5;s6;s7;s8;s5s9;s10;s11;d12;s4s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H18N2O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.57128 |
Area: | 357.027 |
Solvation: | -1.3544 |
Coulombic: | -34.8528 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 194.273 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.22 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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