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Chemical ID: 4676131

Chemical ID:

4676131

Name [?]:

1-[4-(2-chlorophenyl)-2-methyl-3-oxa-5,6,8,9-tetrazabicyclo[4.3.0]nona-7,9-dien-7-yl]ethanol

SMILES [?]:

CC1c2nnc(n2NC(O1)c3ccccc3Cl)C(C)O

InChi [?]:

InChI=1/C13H15ClN4O2/c1-7(19)11-15-16-12-8(2)20-13(17-18(11)12)9-5-3-4-6-10(9)14/h3-8,13,17,19H,1-2H3

InChi Info:

AuxInfo=1/0/N:19,1,13,14,12,15,18,2,11,16,6,3,9,17,5,4,8,7,20,10/rA:20cCCCNNCNNCOCCCCCCClCCO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;s2s9;s9;s11;d12;s13;d14;d11s15;s16;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅ClN₄O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	7.79845
Area:	454.922
Solvation:	-3.5746
Coulombic:	-44.5414

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	294.737
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.12
LogP (Chemaxon):	1.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value