Chemical ID: 4910009

COc1cc2c(cc1O)-c3c(cno3)CCC2
Chemical ID:
4910009
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1O)-c3c(cno3)CCC2
InChi [?]:
InChI=1/C13H13NO3/c1-16-12-5-8-3-2-4-9-7-14-17-13(9)10(8)6-11(12)15/h5-7,15H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,4,7,12,5,11,6,8,3,10,13,9,2,14/rA:17nCOCCCCCCOCCCNOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;d12;s10s13;s11;s15;s5s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13NO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:5.12955
Area:387.603
Solvation:-4.56052
Coulombic:-26.304
Bond Count [?]
All:19
Single:14
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:231.247
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.81
LogP (Chemaxon):2.29

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