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Chemical ID: 5927639

Chemical ID:

5927639

Name [?]:

N-benzyl-3-chloro-8-(2-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccccc1c2c(n3cc(ccc3n2)Cl)NCc4ccccc4

InChi [?]:

InChI=1/C21H18ClN3O/c1-26-18-10-6-5-9-17(18)20-21(23-13-15-7-3-2-4-8-15)25-14-16(22)11-12-19(25)24-20/h2-12,14,23H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,23,25,6,5,22,26,7,4,14,15,20,12,21,13,8,3,16,9,10,18,19,17,11,2/E:(3,4)(7,8)/rA:26nCOCCCCCCCCNCCCCCNClNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈ClN₃O
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6329
Area:	571.688
Solvation:	-3.65935
Coulombic:	-33.2917

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	363.84
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.25
LogP (Chemaxon):	4.98

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