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Chemical ID: 7975079

C[C@H](C(=O)c1ccc2c(c1)NC(=O)CC(=O)N2)Cl

Chemical ID:

7975079

Name [?]:

9-(2-chloropropanoyl)-2,6-diazabicyclo[5.4.0]undeca-8,10,12-triene-3,5-dione

SMILES [?]:

C[C@H](C(=O)c1ccc2c(c1)NC(=O)CC(=O)N2)Cl

InChi [?]:

InChI=1/C12H11ClN2O3/c1-6(13)12(18)7-2-3-8-9(4-7)15-11(17)5-10(16)14-8/h2-4,6H,5H2,1H3,(H,14,16)(H,15,17)/t6-/m1/s1

InChi Info:

AuxInfo=1/1/N:1,6,7,10,14,2,5,8,9,15,12,3,18,17,11,16,13,4/it:im/rA:18cCCCOCCCCCCNCOCCONCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;d15;s8s15;s2;/rC:.328,1.4367,-.2681;.0447,-.0493,-.0396;.7309,-.5033,1.2229;.0851,-.6801,2.2343;2.1817,-.7315,1.2288;2.9545,-.3872,.1126;4.309,-.6049,.1301;4.9345,-1.1683,1.2497;4.1747,-1.5132,2.3602;2.8014,-1.288,2.3491;4.7073,-2.0768,3.5165;5.6452,-3.0199,3.5583;5.9995,-3.4602,4.6315;6.2746,-3.551,2.2963;6.9775,-2.4115,1.6046;8.1778,-2.4654,1.4395;6.3063,-1.3478,1.1712;.6676,-1.0018,-1.4381;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁ClN₂O₃
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.87442
Area:	423.905
Solvation:	-3.72321
Coulombic:	-47.0895

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.68
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.18
LogP (Chemaxon):	1.16

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