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Chemical ID: 5872309
Chemical ID:
5872309
Name [?]:
2-(1-butylaminoethyl)-7-chloro-3-ethyl-quinazolin-4-one
SMILES [?]:
CCCCNC(C)c1nc2cc(ccc2c(=O)n1CC)Cl
InChi [?]:
InChI=1/C16H22ClN3O/c1-4-6-9-18-11(3)15-19-14-10-12(17)7-8-13(14)16(21)20(15)5-2/h7-8,10-11,18H,4-6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,7,2,19,3,13,14,4,11,6,12,15,10,8,16,21,5,9,18,17/rA:21cCCCCNCCCNCCCCCCCONCCCl/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22ClN3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1022 |
Area: | 520.212 |
Solvation: | -1.90307 |
Coulombic: | -32.7761 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.818 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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