Chemical ID: 6842699

CC1=C(C(n2c(nc(n2)c3ccccc3)N1)c4ccc(cc4)O)C(=O)Nc5ccc[nH+]c5
Chemical ID:
6842699
Name [?]:
2-(4-hydroxyphenyl)-4-methyl-8-phenyl-N-(1H-pyridin-5-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3ccccc3)N1)c4ccc(cc4)O)C(=O)Nc5ccc[nH+]c5
InChi [?]:
InChI=1/C24H20N6O2/c1-15-20(23(32)27-18-8-5-13-25-14-18)21(16-9-11-19(31)12-10-16)30-24(26-15)28-22(29-30)17-6-3-2-4-7-17/h2-14,21,31H,1H3,(H,27,32)(H,26,28,29)/p+1
InChi Info:
AuxInfo=1/1/N:1,13,12,14,29,11,15,28,18,22,19,21,30,32,2,17,10,27,20,3,4,8,24,6,31,16,26,7,9,5,23,25/E:(3,4)(6,7)(9,10)(11,12)/rA:32cCCCCNCNCNCCCCCCNCCCCCCOCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21N6O2+
All Atoms:53
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-21.3866
Area:632.377
Solvation:-37.196
Coulombic:-53.0076
Bond Count [?]
All:36
Single:23
Double:13
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:425.463
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.46
LogP (Chemaxon):2.98

Name Annotations

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Descriptor Annotations

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