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Chemical ID: 6853981

CC1=C(C(n2c(nc(n2)CCCO)N1)c3cc[nH+]cc3)C(=O)Nc4ccc(cc4)Cl

Chemical ID:

6853981

Name [?]:

N-(4-chlorophenyl)-8-(3-hydroxypropyl)-4-methyl-2-(1H-pyridin-4-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)CCCO)N1)c3cc[nH+]cc3)C(=O)Nc4ccc(cc4)Cl

InChi [?]:

InChI=1/C21H21ClN6O2/c1-13-18(20(30)25-16-6-4-15(22)5-7-16)19(14-8-10-23-11-9-14)28-21(24-13)26-17(27-28)3-2-12-29/h4-11,19,29H,2-3,12H2,1H3,(H,25,30)(H,24,26,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,11,10,26,28,25,29,16,20,17,19,12,2,15,27,24,8,3,4,21,6,30,18,14,23,7,9,5,13,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCNCNCNCCCONCCCN+CCCONCCCCCCCl/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;s2s6;s4;s15;d16;s17;d18;d15s19;s3;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₆O₂₊
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.8003
Area:	640.978
Solvation:	-37.8248
Coulombic:	-50.0482

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	425.891
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	2.25
LogP (Chemaxon):	2.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value