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Chemical ID: 7079772
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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