Chemical ID: 6465750

CCCCC1C(=O)N(c2cccc(c2O1)Cl)O
Chemical ID:
6465750
Name [?]:
8-butyl-5-chloro-10-hydroxy-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCCCC1C(=O)N(c2cccc(c2O1)Cl)O
InChi [?]:
InChI=1/C12H14ClNO3/c1-2-3-7-10-12(15)14(16)9-6-4-5-8(13)11(9)17-10/h4-6,10,16H,2-3,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,11,12,10,4,13,9,5,14,6,16,8,7,17,15/rA:17cCCCCCCONCCCCCCOClO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s5s14;s13;s8;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14ClNO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.29451
Area:429.131
Solvation:-2.43377
Coulombic:-36.0852
Bond Count [?]
All:18
Single:14
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:255.697
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.18
LogP (Chemaxon):2.46

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