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Chemical ID: 6926596
Chemical ID:
6926596
Name [?]:
6-amino-8-(3-methoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
SMILES [?]:
CCCOc1ccc(cc1OC)C2C3COCC=C3C(=C(C2(C#N)C#N)N)C#N
InChi [?]:
InChI=1/C22H22N4O3/c1-3-7-29-18-5-4-14(9-19(18)27-2)20-17-11-28-8-6-15(17)16(10-23)21(26)22(20,12-24)13-25/h4-6,9,17,20H,3,7-8,11,26H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,7,6,18,3,17,9,28,15,23,25,8,19,20,14,5,10,13,21,22,29,24,26,27,11,16,4/E:(12,13)(24,25)/rA:29cCCCOCCCCCCOCCCCOCCCCCCCNCNNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;s15;s16;s17;s14d18;s19;d20;s13s21;s22;t23;s22;t25;s21;s20;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O3 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.76563 |
Area: | 599.497 |
Solvation: | -7.22181 |
Coulombic: | -47.6199 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.03 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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