Chemical ID: 7217628

CCCOc1c(cc(cc1Br)C2C3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)OC
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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