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Chemical ID: 7217628
Chemical ID:
7217628
Name [?]:
2-amino-4-(3-bromo-5-methoxy-4-propoxy-phenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILES [?]:
CCCOc1c(cc(cc1Br)C2C3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)OC
InChi [?]:
InChI=1/C23H23BrN4O2/c1-3-8-30-21-18(24)9-14(10-19(21)29-2)20-16-7-5-4-6-15(16)17(11-25)22(28)23(20,12-26)13-27/h6,9-10,16,20H,3-5,7-8,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,16,15,17,14,3,9,7,27,22,24,8,18,13,19,10,6,12,5,20,21,11,28,23,25,26,29,4/E:(12,13)(26,27)/rA:30cCCCOCCCCCCBrCCCCCCCCCCCNCNNCNOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;s12;s13;s14;s15;s16;s13d17;s18;d19;s12s20;s21;t22;s21;t24;s20;s19;t27;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23BrN4O2 |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5221 |
Area: | 620.227 |
Solvation: | -4.98354 |
Coulombic: | -41.9139 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.94 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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