Chemical ID: 7085628

COCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(cc4)Br
Chemical ID:
7085628
Name [?]:
None
SMILES [?]:
COCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H18BrNO4/c1-26-12-4-11-23-18(13-7-9-14(22)10-8-13)17-19(24)15-5-2-3-6-16(15)27-20(17)21(23)25/h2-3,5-10,18H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,4,12,15,22,26,23,25,5,3,21,24,11,16,8,7,9,18,19,27,6,10,20,2,17/E:(7,8)(9,10)/rA:27cCOCCCNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s7;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18BrNO4
All Atoms:45
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.1204
Area:587.543
Solvation:-4.5682
Coulombic:-43.6783
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:428.276
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.39
LogP (Chemaxon):3.34

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Descriptor Annotations

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