Chemical ID: 7079772

CN(C)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)Cl
Chemical ID:
7079772
Name [?]:
None
SMILES [?]:
CN(C)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H18BrClN2O3/c1-24(2)9-10-25-18(12-3-6-14(23)7-4-12)17-19(26)15-11-13(22)5-8-16(15)28-20(17)21(25)27/h3-8,11,18H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,23,27,14,24,26,15,4,5,12,22,13,25,11,16,8,7,9,18,19,21,28,2,6,10,20,17/E:(1,2)(3,4)(6,7)/rA:28cCNCCCNCCCOCCCCCCOCCOBrCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s13;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18BrClN2O3
All Atoms:46
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.0191
Area:615.282
Solvation:-3.36296
Coulombic:-40.933
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:461.736
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.69
LogP (Chemaxon):3.95

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Descriptor Annotations

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